Month: November 2021

Sharma, A; Rani, M; Maken, S in [Rani, Manju] Deenbandhu Chhotu Ram Univ Sci & Technol, Dept Chem Engn, Murthal 131039, India; [Sharma, Anshu; Maken, Sanjeev] Deenbandhu Chhotu Ram Univ Sci & Technol, Dept Chem, Murthal 131039, India published Thermodynamics of haloarenes with n-hexane at 298.15-318.15 K: Density, ultrasonic speed and viscosity in 2021.0, Cited 53.0. Name: 1-Chloro-2-methylbenzene. The Name is 1-Chloro-2-methylbenzene. Through research, I have a further understanding and discovery of 95-49-8.

Densities (rho), ultrasonic speeds (u) and dynamic viscosity (eta) of the binary 2-chlorotoluene or 4-chlorotoluene or 1,3-dichlorobenzene (1) + n-hexane (2) mixtures were measured at (T = 298.15-318.15) K and atmospheric pressure. Using these measurements, excess volume (V-m(E)), excess ultrasonic speed (u(E)) and deviation in dynamic viscosity (Delta eta) were calculated. Excess isentropic compressibility (kappa(E)(s)) was calculated using rho and u values. The VmE values have been interpreted by Prigogine-Flory-Patterson (PFP) theory. The VmEobtained using PFP theory agree well with experimental values. The u values were also calculated using various empirical relations. The available volume (V-a) and intermolecular free length (L-f) were calculated using experimental u values employing Jacobson free length theory. The Delta eta values were coupled with V-m(E) values to understand intermolecular interaction. Further, Bloomfield and Dewan model was applied to calculate eta and Delta eta values of the studied binary mixture and calculated values agree well with experimental values. (C) 2020 Elsevier B.V. All rights reserved.

About 1-Chloro-2-methylbenzene, If you have any questions, you can contact Sharma, A; Rani, M; Maken, S or concate me.. Name: 1-Chloro-2-methylbenzene

Reference:
Patent; Nanjing Zhongteng Chemical Co., Ltd.; Zhong Hua; Lu Minshan; Chen Xiuzhen; Liu Qiaobao; Yin Hengbo; Wang Aili; (8 pag.)CN104876790; (2017); B;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

In 2019 J CHROMATOGR B published article about NONSTEROIDAL ANTIINFLAMMATORY DRUGS; PERFORMANCE LIQUID-CHROMATOGRAPHY; SENSITIVE FLUORESCENCE DETERMINATION; COLUMN-SWITCHING TECHNIQUE; TANDEM MASS-SPECTROMETRY; METAL-ORGANIC FRAMEWORK; SOLID-PHASE EXTRACTION; ION CHROMATOGRAPHY; HUMAN SERUM; HPLC in [Muhammad, Nadeem; Cui, Hairong] Wuchang Univ Technol, Dept Environm Engn, Wuhan, Hubei, Peoples R China; [Muhammad, Nadeem; Guo, Dandan; Zhang, Yun; Subhani, Qamar] Zhejiang Univ, Dept Chem, Xixi Campus, Hangzhou 310028, Zhejiang, Peoples R China; [Guo, Dandan] Ningbo Univ, Inst Drug Discovery Technol, Ningbo 315211, Zhejiang, Peoples R China; [Intisar, Azeem; Qadir, Muhammad Abdul] Univ Punjab, Inst Chem, Lahore, Pakistan; [Subhani, Qamar] Higher Educ Dept, Lahore, Punjab, Pakistan in 2019, Cited 46. The Name is 2,4-Dichlorobenzoic acid. Through research, I have a further understanding and discovery of 50-84-0. Recommanded Product: 2,4-Dichlorobenzoic acid

Analysis of acidic pharmaceuticals in complex biological samples is a challenging and formidable task due to the existence of interfering constituents within the sample matrices. Therefore, in order to avoid analytical column clogging and suppression/enhancement of signals of the analyte of interest, herein a simple, cost-effective and quick online ion chromatography based clean-up setup was introduced. This system was further coupled with a cost-effective homemade photochemically induced fluorimetric (PIF) setup for direct online conversion of non fluorescent acidic pharmaceutical drugs into their respective fluorescent species. This advantageous system was favorably applied for the determination of four non-fluorescent acidic compounds in two complex biological samples (human serum and oral fluid) with minimum labor and organic solvent consumption. At optimized conditions, the developed method has shown good sensitivity, selectivity, satisfactory recoveries (88.68-102.14%) and low limits of detection (0.35-8.10 mu g/L) with minimum or zero matrix effect.

About 2,4-Dichlorobenzoic acid, If you have any questions, you can contact Muhammad, N; Guo, DD; Zhang, Y; Intisar, A; Subhani, Q; Qadir, MA; Cui, HR or concate me.. Recommanded Product: 2,4-Dichlorobenzoic acid

Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics

An article Optimization and anti-inflammatory evaluation of methyl gallate derivatives as a myeloid differentiation protein 2 inhibitor WOS:000486383500013 published article about ACUTE LUNG INJURY; RESPIRATORY-DISTRESS-SYNDROME; NF-KAPPA-B; PATHWAY ACTIVATION; LIPOPOLYSACCHARIDE; INFLAMMATION; CHALCONE; ACID; MD-2; RESPONSIVENESS in [Qiu, Yinda; Zhang, Dingfang; Zhang, Wenxin; Wang, Guangbao; Chen, Wenbin; Liang, Guang; Li, Xiaokun; Zhang, Yali; Liu, Zhiguo] Wenzhou Med Univ, Chem Biol Res Ctr, Sch Pharmaceut Sci, 1210 Univ Town, Wenzhou 325035, Zhejiang, Peoples R China; [Qiu, Yinda] Chonnam Natl Univ, Coll Pharm, 300 Yongbong Dong, Gwangju 500757, South Korea; [Xiao, Zhongxiang] Wenzhou Med Univ, Affiliated Yueqing Hosp, Dept Pharm, Wenzhou 325035, Zhejiang, Peoples R China; [Wang, Yanyan] Heilongjiang Univ Chinese Med, Coll Pharm, Haerbin 150040, Heilongjiang, Peoples R China in 2019.0, Cited 34.0. Category: chlorides-buliding-blocks. The Name is 2,6-Dichlorobenzoic acid. Through research, I have a further understanding and discovery of 50-30-6

Myeloid differentiation protein 2 (MD2) is a co-receptor of toll-like receptor 4 (TLR4) responsible for the recognition of lipopolysaccharide (LPS) and mediates a series of TLR4-dependent inflammatory responses in inflammatory lung diseases including acute lung injury (ALI). Targeting MD2 thus may provide a therapeutic strategy against these lung diseases. In this study, we identified a novel compound 4k with the potent anti-inflammatory activity among 39 methyl gallate derivatives (MGDs). MGD 4k exhibited a high binding affinity to MD2, which in turn prevented the formation of the LPS/MD2/TLR4 complex. In addition, MGD 4k significantly reversed the upregulation of LPS-induced inflammatory mediators such as tumor necrosis factor-alpha, interleukin-6, intracellular adhesion molecule-1, vascular cell adhesion molecule-1, and monocyte chemoattractant protein-1 in vitro and in vivo. Mechanistically, MGD 4k performed anti-inflammatory function by inactivating JNK, ERK and p38 signaling pathways. Taken together, our study identified MGD 4k as a novel potential therapeutic agent for ALI through inhibiting MD2, inflammatory responses, and major inflammation-associated signaling pathways.

Category: chlorides-buliding-blocks. About 2,6-Dichlorobenzoic acid, If you have any questions, you can contact Qiu, YD; Xiao, ZX; Wang, YY; Zhang, DF; Zhang, WX; Wang, GB; Chen, WB; Liang, G; Li, XK; Zhang, YL; Liu, ZG or concate me.

Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics

Safety of 1-Chloro-2-methylbenzene. Recently I am researching about BIOSYNTHESIS; ENZYMES; IDENTIFICATION; DEHYDROGENASE; VALIDATION; METABOLISM; GENES, Saw an article supported by the Korea Ministry of Science, Information, Communication, Technology, and Future Planning; National Research Foundation (NRF) of KoreaNational Research Foundation of Korea [NRF-2018R1A2A1A19018526, NRF-2018R1A5A2024425, NRF-2016R1C1B2014609, NRF-2018R1A6B4023605, NRF-2019R1H1A1102102, NRF-2017R1C1B2012225]; 2018 BK21 Plus Project for Medicine, Dentistry, and Pharmacy; National Cancer Center Grant of Korea [NCC-1811040, NCC-1910032, NCC-1910023]. Published in SPRINGER BASEL AG in BASEL ,Authors: Kim, DG; Cho, S; Lee, KY; Cheon, SH; Yoon, HJ; Lee, JY; Kim, D; Shin, KS; Koh, CH; Koo, JS; Choi, Y; Lee, HH; Oh, YK; Jeong, YS; Chung, SJ; Baek, M; Jung, KY; Lim, HJ; Kim, HS; Park, SJ; Lee, JY; Lee, SJ; Lee, BJ. The CAS is 95-49-8. Through research, I have a further understanding and discovery of 1-Chloro-2-methylbenzene

NAD(P)-dependent steroid dehydrogenase-like (NSDHL), an essential enzyme in human cholesterol synthesis and a regulator of epidermal growth factor receptor (EGFR) trafficking pathways, has attracted interest as a therapeutic target due to its crucial relevance to cholesterol-related diseases and carcinomas. However, the development of pharmacological agents for targeting NSDHL has been hindered by the absence of the atomic details of NSDHL. In this study, we reported two X-ray crystal structures of human NSDHL, which revealed a detailed description of the coenzyme-binding site and the unique conformational change upon the binding of a coenzyme. A structure-based virtual screening and biochemical evaluation were performed and identified a novel inhibitor for NSDHL harboring suppressive activity towards EGFR. In EGFR-driven human cancer cells, treatment with the potent NSDHL inhibitor enhanced the antitumor effect of an EGFR kinase inhibitor. Overall, these findings could serve as good platforms for the development of therapeutic agents against NSDHL-related diseases.

Safety of 1-Chloro-2-methylbenzene. About 1-Chloro-2-methylbenzene, If you have any questions, you can contact Kim, DG; Cho, S; Lee, KY; Cheon, SH; Yoon, HJ; Lee, JY; Kim, D; Shin, KS; Koh, CH; Koo, JS; Choi, Y; Lee, HH; Oh, YK; Jeong, YS; Chung, SJ; Baek, M; Jung, KY; Lim, HJ; Kim, HS; Park, SJ; Lee, JY; Lee, SJ; Lee, BJ or concate me.

Reference:
Patent; Nanjing Zhongteng Chemical Co., Ltd.; Zhong Hua; Lu Minshan; Chen Xiuzhen; Liu Qiaobao; Yin Hengbo; Wang Aili; (8 pag.)CN104876790; (2017); B;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

An article A Strategy for Accessing Aldehydes via Palladium-Catalyzed C-O/C-N Bond Cleavage in the Presence of Hydrosilanes WOS:000585233400001 published article about HIGHLY EFFICIENT SYNTHESIS; CROSS-COUPLING REACTIONS; CARBOXYLIC-ACIDS; DECARBONYLATIVE BORYLATION; AMIDES; REDUCTION; ESTERS; CHLORIDES; TRANSAMIDATION; HYDROGENATION in [He, Zhanyu; Wang, Zijia; Ru, Junxiang; Wang, Yulin; Liu, Tingting; Zeng, Zhuo] South China Normal Univ, Sch Chem, Guangzhou 510006, Peoples R China; [Zeng, Zhuo] Chinese Acad Sci, Shanghai Inst Organ Chem, Key Lab Organofluorine Chem, 345 Lingling Rd, Shanghai 200032, Peoples R China in 2020.0, Cited 80.0. The Name is 2,6-Dichlorobenzoic acid. Through research, I have a further understanding and discovery of 50-30-6. Name: 2,6-Dichlorobenzoic acid

We report the catalytic reduction of both active esters and amides by selective C(acyl)-X (X=O, N) cleavage to access aldehyde functionality via a palladium-catalyzed strategy. Reactions are promoted by hydrosilanes as reducing reagents with good to excellent yields and with excellent chemoselectivity for C(acyl)-N and C(acyl)-O bond cleavage. Carboxylic acid C(acyl)-O bonds are activated by 2-chloro-4,6-dimethoxy-1,3,5-triazine (CDMT) to form triazine ester intermediates, which further react with hydrosilanes to yield aldehydes in one-pot two-step procedures. We demonstrate that C(acyl)-O cleavage/formylation offers higher yields and broader substrate scopes compared with C(acyl)-N cleavage under the same reaction conditions.

Name: 2,6-Dichlorobenzoic acid. About 2,6-Dichlorobenzoic acid, If you have any questions, you can contact He, ZY; Wang, ZJ; Ru, JX; Wang, YL; Liu, TT; Zeng, Z or concate me.

Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics

Recently I am researching about BIOLOGICAL EVALUATION; DERIVATIVES; ANTIMALARIAL; OXADIAZOLE; PYRAZOLE; DESIGN, Saw an article supported by the University Grants Commission, New DelhiUniversity Grants Commission, India. Published in ACADEMIC PRESS INC ELSEVIER SCIENCE in SAN DIEGO ,Authors: Verma, G; Khan, MF; Nainwal, LM; Ishaq, M; Akhter, M; Bakht, A; Anwer, T; Afrin, F; Islamuddin, M; Husain, I; Alam, MM; Shaquiquzzaman, M. The CAS is 50-30-6. Through research, I have a further understanding and discovery of 2,6-Dichlorobenzoic acid. Safety of 2,6-Dichlorobenzoic acid

In continuance with earlier reported work, an extension has been carried out by the same research group. Mulling over the ongoing condition of resistance to existing antimalarial agents, we had reported synthesis and antimalarial activity of certain pyrazole-1,3,4-oxadiazole hybrid compounds. Bearing previous results in mind, our research group ideated to design and synthesize some more derivatives with varied substitutions of acetophenone and hydrazide. Following this, derivatives 5a-r were synthesized and tested for antimalarial efficacy by schizont maturation inhibition assay. Further, depending on the literature support and results of our previous series, certain potent compounds (5f, 5n and 5r) were subjected to Falcipain-2 inhibitory assay. Results obtained for these particular compounds further strengthened our hypothesis. Here, in this series, compound 5f having unsubstituted acetophenone part and a furan moiety linked to oxadiazole ring emerged as the most potent compound and results were found to be comparable to that of the most potent compound (indole bearing) of previous series. Additionally, depending on the available literature, compounds (5a-r) were tested for their antileishmanial potential. Compounds 5a, 5c and 5r demonstrated dose-dependent killing of the promastigotes. Their IC50 values were found to be 33.3 +/- 1.68, 40.1 +/- 1.0 and 19.0 +/- 1.47 mu g/mL respectively. These compounds (5a, 5c and 5r) also had effects on amastigote infectivity with IC50 of 44.2 +/- 2.72, 66.8 +/- 2.05 and 73.1 +/- 1.69 mu g/mL respectively. Further target validation was done using molecular docking studies. Acute oral toxicity studies for most active compounds were also performed.

About 2,6-Dichlorobenzoic acid, If you have any questions, you can contact Verma, G; Khan, MF; Nainwal, LM; Ishaq, M; Akhter, M; Bakht, A; Anwer, T; Afrin, F; Islamuddin, M; Husain, I; Alam, MM; Shaquiquzzaman, M or concate me.. Safety of 2,6-Dichlorobenzoic acid

Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics

SDS of cas: 50-84-0. In 2020 WATER RES published article about POLYCYCLIC AROMATIC-HYDROCARBONS; WHITE-ROT FUNGUS; PLEUROTUS-OSTREATUS; POLYCHLORINATED-BIPHENYLS; CHLOROBENZOIC ACIDS; AGARICUS-BISPORUS; IN-VIVO; DEGRADATION; LACCASE; DECONTAMINATION in [Sredlova, Kamila; Skrob, Zdena; Filipova, Alena; Holecova, Jana; Cajthaml, Tomas] Charles Univ Prague, Fac Sci, Inst Environm Studies, Benatska 2, Prague 12801 2, Czech Republic; [Sredlova, Kamila; Skrob, Zdena; Filipova, Alena; Holecova, Jana; Cajthaml, Tomas] Czech Acad Sci, Inst Microbiol, Videnska 1083, Prague 14220 4, Czech Republic; [Masin, Pavel] DEKONTA As, Volutovo 2523, Prague 15800 5, Czech Republic in 2020, Cited 44. The Name is 2,4-Dichlorobenzoic acid. Through research, I have a further understanding and discovery of 50-84-0.

Due to their persistence, polychlorinated biphenyls (PCBs) represent a group of important environmental pollutants, but conventional physicochemical decontamination techniques for their removal are usually expensive. The main aim of this work was to develop a cost-effective method for PCB bioremediation, focusing on contaminated water and utilizing the well-known degradation capability of Pleurotus ostreatus (the oyster mushroom). For this purpose, the conditions of several laboratory-scale reactors (working volume 1 L) were optimized. Spent oyster mushroom substrate obtained from a commercial farm was used as a fungal inoculum and growth substrate. The highest degradation efficiency (87%) was recorded with a continuous low-flow setup, which was subsequently scaled up (working volume 500 L) and used for the treatment of 4000 L of real contaminated groundwater containing 0.1-1 mu g/L of PCBs. This trickle-bed pilot-scale bioreactor was able to remove 82, 80, 65, and 30-50% of di-, tri-, tetra- and pentachlorinated PCB congeners, respectively. No degradation was observed for hexa- or heptachlorinated congeners. Multiple mono- and dichlorobenzoic acids (CBAs) were identified as transformation products by mass spectrometry, confirming the role of biodegradation in PCB removal. A Vibrio fischeri bioluminescence inhibition test revealed slight ecotoxicity of the primary reactor effluent (sampling after 24 h), which was quickly suppressed once the effluent passed through the reactor for the second time. Moreover, no other effluent exhibited toxicity for the rest of the experiment (71 days in total). Microbial analyses (phospholipid fatty acid analysis and next-generation sequencing) showed that P. ostreatus was able to degrade PCBs in the presence of an abundance of other fungal species as well as aerobic and anaerobic bacteria. Overall, this study proved the suitability of the use of spent oyster mushroom substrate in a bioremediation practice, even for pollutants as recalcitrant as PCBs. (C) 2019 Elsevier Ltd. All rights reserved.

SDS of cas: 50-84-0. About 2,4-Dichlorobenzoic acid, If you have any questions, you can contact Sredlova, K; Skrob, Z; Filipova, A; Masin, P; Holecova, J; Cajthaml, T or concate me.

Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics

I found the field of Engineering; Environmental Sciences & Ecology very interesting. Saw the article Predicting Aqueous Adsorption of Organic Compounds onto Biochars, Carbon Nanotubes, Granular Activated Carbons, and Resins with Machine Learning published in 2020. COA of Formula: C7H4Cl2O2, Reprint Addresses Zhang, HC (corresponding author), Case Western Reserve Univ, Dept Civil & Environm Engn, Cleveland, OH 44106 USA.. The CAS is 50-84-0. Through research, I have a further understanding and discovery of 2,4-Dichlorobenzoic acid

Predictive models are useful tools for aqueous adsorption research; existing models such as multilinear regression (MLR), however, can only predict adsorption under specific equilibrium concentrations or for certain adsorption isotherm models. Also, few studies have discussed data processing beyond applying different modeling algorithms to improve the prediction accuracy. In this research, we employed a cosine similarity approach that focused on mining the available data before developing models; this approach can mine the most relevant data concerning the prediction target to build models and was found to considerably improve the prediction accuracy. We then built a machine-learning modeling process based on neural networks (NN), a group-selection data-splitting strategy for grouped adsorption data for adsorbent-adsorbate pairs under different equilibrium concentrations, and polyparameter linear free energy relationships (pp-LFERs) for aqueous adsorption of 165 organic compounds onto 50 biochars, 34 carbon nanotubes, 35 GACs, and 30 polymeric resins. The final NN-LFER models were successfully applied to various equilibrium concentrations regardless of the adsorption isotherm models and showed less prediction deviations than the published models with the root-mean-square errors 0.23-0.31 versus 0.23-0.97 log unit, and the predictions were improved by adding two key descriptors (BET surface area and pore volume) for the adsorbents. Finally, interpreting the NN-LFER models based on the Shapley values suggested that not considering equilibrium concentration and properties of the adsorbents in the existing MLR models is a possible reason for their higher prediction deviations.

COA of Formula: C7H4Cl2O2. About 2,4-Dichlorobenzoic acid, If you have any questions, you can contact Zhang, K; Zhong, SF; Zhang, HC or concate me.

Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics

An article Synthesis of novel indole derivatives containing double 1,3,4-oxadiazole moiety as efficient bactericides against phytopathogenic bacterium Xanthomonas oryzae WOS:000458121900002 published article about ANTIBACTERIAL ACTIVITY; BIOLOGICAL EVALUATION; LEAF-BLIGHT; ANALOGS; DESIGN; POTENT; WILT; GENOME in [Tian, Kun; Li, Xiao-Qin; Zhang, Li; Wu, Shou-Qun; Wan, Jin-Lin; Ouyang, Gui-Ping] Guizhou Univ, State Key Lab Breeding Base Green Pesticide & Agr, Key Lab Green Pesticide & Agr Bioengn, Minist Educ,Ctr Res & Dev Fine Chem, Guiyang 550025, Guizhou, Peoples R China; [Gan, Yi-Yuan; Meng, Jiao; Xu, Yang; Cai, Chao-Ting; Ouyang, Gui-Ping; Wang, Zhen-Chao] Guizhou Univ, Coll Pharm, Guiyang 550025, Guizhou, Peoples R China; [Ouyang, Gui-Ping; Wang, Zhen-Chao] Drug Synthet Engn Lab Guizhou Prov, Guiyang 550025, Guizhou, Peoples R China in 2019, Cited 37. Computed Properties of C7H4Cl2O2. The Name is 2,4-Dichlorobenzoic acid. Through research, I have a further understanding and discovery of 50-84-0

A series of novel indole derivatives containing double 1,3,4-oxadiazole moiety was designed, synthesized and evaluated for their antibacterial activities in vitro. These compounds were fully characterized by H-1 NMR, C-13 NMR, and HRMS. Bioassay results indicated that most of title compounds exhibited excellent antibacterial activities against rice bacterial pathogen Xanthomonas oryzae (Xoo). For example, compounds 7d, 7h, 7i, 7j, 7k, 7l and 7m had the half-maximal effective concentration (EC50) values of 52.31, 54.12, 40.65, 38.80, 51.13, 52.75 and 50.66 mu g/mL, respectively, which was better than that of commercial product bismerthiazol (BMT) (85.18 mu g/mL). The experimental results proved that indole derivatives bearing double 1,3,4-oxadiazole unit are promising candidates for the development of new agricultural bactericides against pathogenic bacterium Xoo. [GRAPHICS] .

Computed Properties of C7H4Cl2O2. About 2,4-Dichlorobenzoic acid, If you have any questions, you can contact Tian, K; Li, XQ; Zhang, L; Gan, YY; Meng, J; Wu, SQ; Wan, JL; Xu, Y; Cai, CT; Ouyang, GP; Wang, ZC or concate me.

Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics

Authors Sydow, D; Schmiel, P; Mortier, J; Volkamer, A in AMER CHEMICAL SOC published article about MEDICINAL CHEMISTRY; PROTEIN-KINASES; DRUG DISCOVERY; DESIGN; POWERFUL; DATABASE; MUTANT; KLIFS in [Sydow, Dominique; Schmiel, Paula; Volkamer, Andrea] Charite, Inst Physiol, Silico Toxicol & Struct Bioinformat, D-10117 Berlin, Germany; [Mortier, Jeremie] Bayer AG, Digital Technol Computat Mol Design, D-13342 Berlin, Germany in 2020, Cited 49. Recommanded Product: 87-63-8. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8

Protein kinases play a crucial role in many cell signaling processes, making them one of the most important families of drug targets. In this context, fragment-based drug design strategies have been successfully applied to develop novel kinase inhibitors. These strategies usually follow a knowledge-driven approach to optimize a focused set of fragments to a potent kinase inhibitor. Alternatively, KinFragLib explores and extends the chemical space of kinase inhibitors using data-driven fragmentation and recombination. The method builds on available structural kinome data from the KLIFS database for over 2500 kinase DFG-in structures cocrystallized with noncovalent kinase ligands. The computational fragmentation method splits the ligands into fragments with respect to their 3D proximity to six predefined functionally relevant subpocket centers. The resulting fragment library consists of six subpocket pools with over 7000 fragments, available at https://github.com/volkamerlab/KinFragLib. KinFragLib offers two main applications: on the one hand, in-depth analyses of the chemical space of known kinase inhibitors, subpocket characteristics, and connections, and on the other hand, subpocket-informed recombination of fragments to generate potential novel inhibitors. The latter showed that recombining only a subset of 624 representative fragments generated 6.7 million molecules. This combinatorial library contains, besides some known kinase inhibitors, more than 99% novel chemical matter compared to ChEMBL and 63% molecules compliant with Lipinski’s rule of five.

Recommanded Product: 87-63-8. About 2-Chloro-6-methylaniline, If you have any questions, you can contact Sydow, D; Schmiel, P; Mortier, J; Volkamer, A or concate me.

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics