Category: 350-30-1

Song, Zhendong published the artcileSynthesis and biological evaluation of morpholine-substituted diphenylpyrimidine derivatives (Mor-DPPYs) as potent EGFR T790M inhibitors with improved activity toward the gefitinib-resistant non-small cell lung cancers (NSCLC), Formula: C6H3ClFNO2, the publication is European Journal of Medicinal Chemistry (2017), 329-339, database is CAplus and MEDLINE.

Potential new EGFR^T790M inhibitors comprising of structurally modified diphenylpyrimidine derivatives bearing a morpholine functionality (Mor-DPPYs), e.g., I were synthesized and used to improve the activity and selectivity of gefitinib-resistant non-small cell lung cancer (NSCLC) treatment. This led to the identification of inhibitor I, which displayed high activity against EGFR^T790M/L858R kinase (IC₅₀ = 0.71 nM) and repressed H1975 cell replication harboring EGFR^T790M mutations at a concentration of 0.037 μM. Inhibitor I demonstrated high selectivity (SI = 631.9) for T790M-containing EGFR mutants over wild type EGFR and suggested that it will cause few side effects. Moreover, this compound also shows promising antitumor efficacy in a murine EGFR^T790M/L858R-driven H1975 xenograft model without affecting body weight This study provides new potential lead compounds for further development of anti-NSCLC drugs.

European Journal of Medicinal Chemistry published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C10H10O2, Formula: C6H3ClFNO2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Wei, Zuojun published the artcileNitrogen-Doped Graphene-Supported Iron Catalyst for Highly Chemoselective Hydrogenation of Nitroarenes, Synthetic Route of 350-30-1, the publication is ChemCatChem (2018), 10(9), 2009-2013, database is CAplus.

A nitrogen-doped graphene-supported iron catalyst was used for the first time in hydrogenation of a series of nitroarenes to give the corresponding aromatic amines ArNH₂ [Ar = Ph, 4-H₂CCNC₆H₄, 2-Cl-3-pyridyl, etc.] with excellent activity and chemoselectivity under mild reaction conditions. Physicochem. characterization of the catalyst by transmission electron microscopy, X-ray diffraction, XPS and Moessbauer spectroscopy revealed the formation of iron particles with an iron oxide core and a metallic iron shell that were coated by a few layers of nitrogen-doped graphene. The unique structure of FeN_x/C in the catalyst proved to contribute to the hydrogenation activity.

ChemCatChem published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C10H15NO, Synthetic Route of 350-30-1.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Zhu, Junsheng published the artcileDesign, Synthesis, X-ray Crystallographic Analysis, and Biological Evaluation of Thiazole Derivatives as Potent and Selective Inhibitors of Human Dihydroorotate Dehydrogenase, Name: 3-Chloro-4-fluoronitrobenzene, the publication is Journal of Medicinal Chemistry (2015), 58(3), 1123-1139, database is CAplus and MEDLINE.

N-arylthiazoleamines such as (arylamino)thiazolecarboxylates I (R = Ph, 4-MeOC₆H₄, 4-ClC₆H₄, 4-F₃CC₆H₄, 4-F₃CC₆H₄, 4-t-BuC₆H₄, 4-Cl-3-F₃CC₆H₃, 4-Br-3-F₃CC₆H₃, 3,4-Cl₂C₆H₃, 3,5-Cl₂C₆H₃, 4-Br-2-MeC₆H₃, 5-indanyl, 1,3-benzodioxol-5-yl, 5,6,7,8-tetrahydro-2-naphthyl, 2-naphthyl, 2-anthracenyl, 4-PhC₆H₄, 2-R¹-6-R²-4-R³C₆H₂, 3-Cl-4-R⁴OC₆H₃; R¹, R² = H, F; R³ = Ph, 3-MeOC₆H₄; R⁴ = Ph, PhCH₂, 2-Cl-6-FC₆H₃CH₂) were prepared as inhibitors of human dihydroorotate dehydrogenase (HsDHODH), a potential therapeutic target for the treatment of rheumatoid arthritis and other autoimmune diseases; their calculated and exptl. binding to HsDHODH and binding to the corresponding enzyme from Plasmodium falciparum were determined The structures of complexes of two arylaminotriazoles bound to HsDHODH were determined by X-ray crystallog.; the structures confirmed that the inhibitors bound at the putative ubiquinone binding tunnel and guided the development of improved analogs, such as I (R = 5-indanyl). I (R = 5-indanyl) inhibited inflammation and alleviated foot swelling in rats.

Journal of Medicinal Chemistry published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C5H10Cl3O3P, Name: 3-Chloro-4-fluoronitrobenzene.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Singh, Kunwar P. published the artcileMultispecies QSAR Modeling for Predicting the Aquatic Toxicity of Diverse Organic Chemicals for Regulatory Toxicology, Quality Control of 350-30-1, the publication is Chemical Research in Toxicology (2014), 27(5), 741-753, database is CAplus and MEDLINE.

The research aims to develop multispecies quant. structure-activity relationships (QSARs) modeling tools capable of predicting the acute toxicity of diverse chems. in various Organization for Economic Co-operation and Development (OECD) recommended test species of different trophic levels for regulatory toxicol. Accordingly, the ensemble learning (EL) approach based classification and regression QSAR models, such as decision treeboost (DTB) and decision tree forest (DTF) implementing stochastic gradient boosting and bagging algorithms were developed using the algae (P. subcapitata) exptl. toxicity data for chems. The EL-QSAR models were successfully applied to predict toxicities of wide groups of chems. in other test species including algae (S. obliguue), daphnia, fish, and bacteria. Structural diversity of the selected chems. and those of the end-point toxicity data of five different test species were tested using the Tanimoto similarity index and Kruskal-Wallis (K-W) statistics. Predictive and generalization abilities of the constructed QSAR models were compared using statistical parameters. The developed QSAR models (DTB and DTF) yielded a considerably high classification accuracy in complete data of model building (algae) species (97.82%, 99.01%) and ranged between 92.50%-94.26% and 92.14%-94.12% in four test species, resp., whereas regression QSAR models (DTB and DTF) rendered high correlation (R²) between the measured and model predicted toxicity end-point values and low mean-squared error in model building (algae) species (0.918, 0.15; 0.905, 0.21) and ranged between 0.575 and 0.672, 0.18-0.51 and 0.605-0.689 and 0.20-0.45 in four different test species. The developed QSAR models exhibited good predictive and generalization abilities in different test species of varied trophic levels and can be used for predicting the toxicities of new chems. for screening and prioritization of chems. for regulation.

Chemical Research in Toxicology published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is 0, Quality Control of 350-30-1.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Alepee, Nathalie published the artcileUsefulness of the EpiSkin reconstructed human epidermis model within Integrated Approaches on Testing and Assessment (IATA) for skin corrosion and irritation, Category: chlorides-buliding-blocks, the publication is Toxicology In Vitro (2019), 147-167, database is CAplus and MEDLINE.

Predictive capacity of the EpiSkin model was evaluated on 87 chems. using the Bottom-Up and the Top-Down testing approaches recommended within Integrated Approach on Testing and Assessment for the identification of both skin irritation and corrosion hazards. Classified (UN GHS Cat. 1 and Cat. 2) chems. were identified with a very high sensitivity (�4%) and the non-classified (UN GHS Cat. 3 and No Cat.) chems. with an appropriate specificity (70%). Very high sensitivities were obtained for the identification of Cat. 1 chems. (�8%), very high specificities for non-Cat. 1 chems. (93%), and accuracies of -95% for the identification of skin corrosives vs. non-corrosives by both approaches. Overall accuracies of 72% were found for predicting the single (sub)categories: non-classified, Cat. 2, Subcat. 1B/1C and Subcat. 1A. Results indicated the testing strategies to be more predictive than the individual assays on a conservative safety approach. Finally, no extreme misclassifications (no under-prediction of in vivo Subcat. 1A as non-Cat. 1, and no over-prediction of non-classified chem. as Subcat. 1A) occur. These findings, independently of the approach used, confirm the usefulness of the EpiSkin in vitro model for a safe prediction of the skin irritant and corrosive hazards of chems.

Toxicology In Vitro published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Category: chlorides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Cheng, Hua published the artcileSynthesis, biochemical evaluation and computational simulations of new cytochrome bc₁ complex inhibitors based on N-(4-aryloxyphenyl) phthalimides, Application of 3-Chloro-4-fluoronitrobenzene, the publication is Chinese Chemical Letters (2018), 29(12), 1897-1900, database is CAplus.

The cytochrome bc₁ complex (the bc₁ complex or complex III) is an attractive target for the discovery of numerous pharmaceuticals and pesticides. In order to identify new lead structures for this target, a new series of mols., N-(4-aryloxyphenyl)phthalimides, were designed and synthesized in a straightforward manner. Our design strategy was to introduce a 4-aryloxyphenyl group, a fragment which exhibited promising bc1 complex-inhibiting properties, into the aryl group of the valuable N-arylphthalimide backbone. Afterward, the biochem. evaluation of the newly synthesized compounds was carried out, and the results implied that several compounds demonstrated good activities against succinate-cytochrome reductase (SCR, a mixture of mitochondrial complex II and the bc₁ complex). Further studies confirmed that the compound I was identified as an inhibitor of the bc₁ complex. Furthermore, computational simulations were also performed to better understand binding of the compound I to the enzyme complex, which indicated that this compound should bind to the Q_o site of the bc₁ complex. Consequently, we harbor the idea that this paper can provide a solid platform for synthesis and discovery of other bc₁ complex inhibitors.

Chinese Chemical Letters published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Application of 3-Chloro-4-fluoronitrobenzene.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Kazui, Yuko published the artcileStructure-activity relationship of novel (benzoylaminophenoxy)phenol derivatives as anti-prostate cancer agents, HPLC of Formula: 350-30-1, the publication is Bioorganic & Medicinal Chemistry (2018), 26(18), 5118-5127, database is CAplus and MEDLINE.

The androgen receptor (AR) is a ligand-inducible transcription factor belonging to the nuclear receptor superfamily, and is a target mol. for development of drugs to treat prostate cancer. However, AR antagonists in clin. use, such as flutamide (3a) and bicalutamide (4), encounter resistance after several years of hormone therapy, predominantly due to mutations of AR. Thus, although some new-generation AR antagonists have been developed, novel types of AR antagonists are still required to treat drug-resistant prostate cancer. We previously reported a novel (benzoylaminophenoxy)phenol derivative 10a, which is structurally distinct from conventional AR antagonists. Here, we systematically examined the structure-activity relationship of (benzoylaminophenoxy)phenol derivatives on the inhibitory activity on the prostate cancer cell proliferations. We found that the 4-[4-(benzoylamino)phenoxy]phenol backbone is important for anti-prostate cancer activity. Introduction of a small substituent at the 2 position of the central benzene ring (B ring) increases the activity. Among the synthesized compounds, 19a and 19b exhibited the most potent inhibitory activity toward dihydrotestosterone-induced proliferation of several androgen-dependent cell lines, SC-3 (wild-type AR), LNCaP (T877A AR), and 22Rv1 (H874Y AR), but interestingly also inhibited proliferation of AR-independent PC-3 cells. These compounds, which have a different pharmacophore from conventional AR antagonists, are promising drug candidates for the treatment of prostate cancer.

Bioorganic & Medicinal Chemistry published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, HPLC of Formula: 350-30-1.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

McConnell, N. published the artcileMicrowave-assisted green synthesis of anilines, phenols, and benzenediamines without transition metals, ligands, or organic solvents, Category: chlorides-buliding-blocks, the publication is Green Chemistry Letters and Reviews (2018), 11(3), 286-295, database is CAplus and MEDLINE.

A novel, microwave-assisted method producing anilines I (R = H, 2-F, 2-Cl, etc.; EWG = 2-NO₂, 4-NO₂, 3-NO₂, etc.) and phenols II (R = H, 4-Br, 2-CF₃, etc.; EWG = 4-NO₂, 2-NO₂) from activated aryl halides is reported. This high-yielding method reduces current reaction requirements and removes organic solvents and catalysts making a more efficient and eco-friendly alternative for the synthesis of important pharmaceutical building blocks.

Green Chemistry Letters and Reviews published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Category: chlorides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Elkamhawy, Ahmed published the artcileTargeting EGFR/HER2 tyrosine kinases with a new potent series of 6-substituted 4-anilinoquinazoline hybrids: Design, synthesis, kinase assay, cell-based assay, and molecular docking, Name: 3-Chloro-4-fluoronitrobenzene, the publication is Bioorganic & Medicinal Chemistry Letters (2015), 25(22), 5147-5154, database is CAplus and MEDLINE.

Coexpression of EGFR and HER2 has been found in many tumors such as breast, ovarian, colon and prostate cancers, with poor prognosis of the patients. Herein, our team has designed and synthesized new eighteen compounds with 6-substituted 4-anilinoquinazoline core to selectively inhibit EGFR/HER2 tyrosine kinases. Twelve compounds showed nanomolar range of IC₅₀ values on EGFR and/or HER2 kinases. Accordingly, a detailed structure activity relationship (SAR) was established. A mol. docking study demonstrated the favorable binding modes of I (X = Me, NHEt) at the ATP active site of both kinases. A kinase selectivity profile performed for compound 8d showed great selectivity for EGFR and HER2. In addition, compound I (X = Me, NHEt) and II exerted selective promising cytotoxic activity over BT-474 cell line with IC₅₀ values of 2.70, 1.82 and 1.95 μM, resp. From these results, we report analogs I (X = Me, NHEt) and II as promising candidates for the discovery of well-balanced compounds in terms of the kinase inhibitory potency and antiproliferative activity.

Bioorganic & Medicinal Chemistry Letters published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Name: 3-Chloro-4-fluoronitrobenzene.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Steinmetz, Fabian P. published the artcileMethods for assigning confidence to toxicity data with multiple values – Identifying experimental outliers, COA of Formula: C6H3ClFNO2, the publication is Science of the Total Environment (2014), 358-365, database is CAplus and MEDLINE.

The assessment of data quality is a crucial element in many disciplines such as predictive toxicol. and risk assessment. Currently, the reliability of toxicity data is assessed on the basis of testing information alone (adherence to Good Laboratory Practice (GLP), detailed testing protocols, etc.). Common practice is to take one toxicity data point per compound – usually the one with the apparently highest reliability. All other toxicity data points (for the same experiment and compound) from other sources are neglected. To show the benefits of incorporating the “less reliable” data, a simple, independent, statistical approach to assess data quality and reliability on a math. basis was developed. A large data set of toxicity values to Aliivibrio fischeri was assessed. The data set contained 1813 data points for 1227 different compounds, including 203 identified as non-polar narcotic. Log K_OW values were calculated and non-polar narcosis quant. structure-activity relationship (QSAR) models were built. A statistical approach to data quality assessment, which is based on data outlier omission and confidence scoring, improved the linear QSARs. The results indicate that a beneficial method for using large data sets containing multiple data values per compound and highly variable study data has been developed. Furthermore this statistical approach can help to develop novel QSARs and support risk assessment by obtaining more reliable values for biol. endpoints.

Science of the Total Environment published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C28H41N7O4, COA of Formula: C6H3ClFNO2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics