Category: 350-30-1

Fujii, Shinya published the artcileStructural Development of Salicylanilide-Based SPAK Inhibitors as Candidate Antihypertensive Agents, Recommanded Product: 3-Chloro-4-fluoronitrobenzene, the publication is ChemMedChem (2021), 16(18), 2817-2822, database is CAplus and MEDLINE.

Hypertension is an important target for drug discovery. We have focused on the with-no-lysine kinase (WNK)-oxidative stress-responsive 1 (OSR1) and STE20/SPS1-related proline-alanine-rich protein kinase (SPAK)-NaCl cotransporter (NCC) signal cascade as a potential target, and we previously developed a screening system for inhibitors of WNK-OSR1/SPAK-NCC signaling. Herein we used this system to examine the structure-activity relationship (SAR) of salicylanilide derivatives as SPAK kinase inhibitors. Structural design and development based on our previous hit compound, aryloxybenzanilide derivative I, and the veterinary anthelmintic closantel (II) led to the discovery of compound III as a potent SPAK inhibitor with reduced toxicity. Compound III decreased the phosphorylation level of NCC in mouse kidney in vivo, and appears to be a promising lead compound for a new class of antihypertensive drugs.

ChemMedChem 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, Recommanded Product: 3-Chloro-4-fluoronitrobenzene.

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

Fujii, Shinya published the artcileStructural development of N-(4-phenoxyphenyl)benzamide derivatives as novel SPAK inhibitors blocking WNK kinase signaling, Formula: C6H3ClFNO2, the publication is Bioorganic & Medicinal Chemistry Letters (2020), 30(17), 127408, database is CAplus and MEDLINE.

We report here structural development of N-(4-phenoxyphenyl)benzamide derivatives as novel SPAK (STE20/SPS1-related proline/alanine-rich kinase) inhibitors. Abnormal activation of the signal cascade of with-no-lysine kinase (WNK) with OSR1 (oxidative stress-responsive kinase 1)/SPAK and NCC (NaCl cotransporter) results in characteristic salt-sensitive hypertension, and therefore inhibitors of the WNK-OSR1/SPAK-NCC cascade are candidates for antihypertensive drugs. Based on the structure of lead compound 2, we examined the SAR of N-(4-phenoxyphenyl)benzamide derivatives, and developed compound 20l as a potent SPAK inhibitor. Compounds 201 is a promising candidate for a new class of antihypertensive drugs.

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, Formula: C6H3ClFNO2.

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

Ahn, Ki Chang published the artcileAn Immunoassay To Evaluate Human/Environmental Exposure to the Antimicrobial Triclocarban, Recommanded Product: 3-Chloro-4-fluoronitrobenzene, the publication is Environmental Science & Technology (2012), 46(1), 374-381, database is CAplus and MEDLINE.

A sensitive, competitive indirect ELISA for the detection of the antimicrobial triclocarban (TCC) was developed. The haptens were synthesized by derivatizing the para position of a Ph moiety of TCC. The rabbit antisera were screened and the combination of antiserum 1648 and a heterologous competitive hapten containing a piperidine was further characterized. The IC₅₀ and detection range for TCC in buffer were 0.70 and 0.13-3.60 ng/mL, resp. The assay was selective for TCC, providing only low cross-reactivity to TCC-related compounds and its major metabolites except for the closely related antimicrobial 3-trifluoromethyl-4,4′-dichlorocarbanilide. A liquid-liquid extraction for sample preparation of human body fluids resulted in an assay that measured low part per billion levels of TCC in small volumes of the samples. The limits of quantification of TCC were 5 ng/mL in blood/serum and 10 ng/mL in urine, resp. TCC in human urine was largely the N- or N’-glucuronide. TCC concentrations of biosolids measured by the ELISA were similar to those determined by LC-MS/MS. This immunoassay can be used as a rapid, inexpensive, and convenient tool to aid researchers monitoring human/environmental exposure to TCC to better understand the health effects.

Environmental Science & Technology 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, Recommanded Product: 3-Chloro-4-fluoronitrobenzene.

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

Sun, Chunyan published the artcileA high-performance liquid chromatography-tandem mass spectrometry method for the quantitative determination of four genotoxic impurities in gefitinib, Application In Synthesis of 350-30-1, the publication is Sepu (2019), 37(12), 1297-1304, database is CAplus and MEDLINE.

In this work, a method for the determination of the amounts of the four genotoxic impurities in gefitinib has been developed. A simple and sensitive high-performance liquid chromatog.-tandem mass spectrometry (HPLC-MS/MS) approach has been developed, optimized, and validated. The genotoxic impurities were 3-chloro-4-fluoroaniline, 3,4-difluoroaniline, 3-fluoro-4-chloroaniline,and 3,4-dichloroaniline. Separation was achieved on an Inertsil ODS-3 column (100 mm×3.0 mm, 3 μm). The column temperature was 40°C, and the running time was 12 min. A triple quadrupole mass detector with pos. electrospray ionization in the multiple reaction monitoring (MRM) mode was applied. The method was validated in terms of its specificity, linearity, precision, accuracy, stability, and robustness. The correlation coefficient of each impurity was higher than 0.999 in the range of 0.6-96.0 μg/L. The limits of detection (LODs) and limits of quantity (LOQs) were in the ranges of 0.2-2.0 μg/L and 0.6-6.0 μg/L, resp. The recoveries of all impurities at 6, 30, and 60 μg/L were within 91.0%-98.5%. All impurities were stable within 2 h. After detection, only 3-chloro-4-fluoroaniline was detected in the batch number 16052301 and R16052501-1 gefitinib samples, but its concentration was below the impurity limit (6 mg/L). This method is simple, reliable, and suitable for the determination of four genotoxic impurities in gefitinib. It can be further applied as a reference for quality control.

Sepu 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 C19H14Cl2, Application In Synthesis of 350-30-1.

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

Dai, Yihu published the artcileCobalt in N-doped carbon matrix catalyst for chemoselective hydrogenation of nitroarenes, HPLC of Formula: 350-30-1, the publication is Applied Catalysis, A: General (2019), 158-166, database is CAplus.

Anilines as important intermediates for both organic synthesis and industrial manufactory are densely substituted with a variety of functional moieties, and the transformation of nitroarenes into corresponding anilines requires catalytically selective hydrogenation catalyst. Herein, we describe a simple pyrolysis strategy to prepare cobalt catalysts in nitrogen-doped carbon matrix applied in the selective hydrogenation of nitroarenes with mol. hydrogen. The Co/NC catalysts are obtained through thermal treatment of mixed precursors of cobalt phthalocyanine and melamine. The surface-modified Co particles with Co₃O₄ and CoNx sites are surrounded by N-doped carbon layers according to a series of structural characterization results. These Co/NC catalysts are capable of efficiently selective hydrogenation of nitrobenzene and various substituted nitroarenes into corresponding anilines under relatively mild reaction conditions. The optimal catalytic hydrogenation performance is contributed to the fast rate of H₂ dissociated activation on the CoN_x active sites and the facile adsorption of the reactant substances, which is verified by the isotopic H₂-D₂ exchange experiments, reactant adsorption and the ORR reaction tests. Furthermore, the heterogeneous Co/NC catalyst is highly stable without the Co leaching and deactivation issues during the recycling reaction runs.

Applied Catalysis, A: General 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

Westerhaus, Felix A. published the artcileHeterogenized cobalt oxide catalysts for nitroarene reduction by pyrolysis of molecularly defined complexes, HPLC of Formula: 350-30-1, the publication is Nature Chemistry (2013), 5(6), 537-543, database is CAplus and MEDLINE.

Molecularly well-defined homogeneous catalysts are known for a wide variety of chem. transformations. The effect of small changes in mol. structure can be studied in detail and used to optimize many processes. However, many industrial processes require heterogeneous catalysts because of their stability, ease of separation, and recyclability, but these are more difficult to control on a mol. level. Here, we describe the conversion of homogeneous cobalt complexes into heterogeneous cobalt oxide catalysts via immobilization and pyrolysis on activated carbon. The catalysts thus produced are useful for the industrially important reduction of nitroarenes to anilines. The ligand indirectly controls the selectivity and activity of the recyclable catalyst and catalyst optimization can be performed at the level of the solution-phase precursor before conversion into the active heterogeneous catalyst.

Nature 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 C8H11NO, HPLC of Formula: 350-30-1.

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

Kitamura, Seiya published the artcileRational Design of Potent and Selective Inhibitors of an Epoxide Hydrolase Virulence Factor from Pseudomonas aeruginosa, Computed Properties of 350-30-1, the publication is Journal of Medicinal Chemistry (2016), 59(10), 4790-4799, database is CAplus and MEDLINE.

The virulence factor cystic fibrosis transmembrane conductance regulator (CFTR) inhibitory factor (Cif) is secreted by Pseudomonas aeruginosa and is the founding member of a distinct class of epoxide hydrolases (EHs) that triggers the catalysis-dependent degradation of the CFTR. We describe here the development of a series of potent and selective Cif inhibitors by structure-based drug design. Initial screening revealed 1a (KB2115), a thyroid hormone analog, as a lead compound with low micromolar potency. Structural requirements for potency were systematically probed, and interactions between Cif and 1a were characterized by X-ray crystallog. On the basis of these data, new compounds were designed to yield addnl. hydrogen bonding with residues of the Cif active site. From this effort, three compounds were identified that are 10-fold more potent toward Cif than our first-generation inhibitors and have no detectable thyroid hormone-like activity. These inhibitors will be useful tools to study the pathol. role of Cif and have the potential for clin. application.

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 C6H3ClFNO2, Computed Properties of 350-30-1.

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

Liu, Qiufeng published the artcileStructure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2, Application of 3-Chloro-4-fluoronitrobenzene, the publication is Journal of Medicinal Chemistry (2017), 60(24), 10231-10244, database is CAplus and MEDLINE.

Lipoprotein-associated phospholipase A2 (Lp-PLA2) is a promising therapeutic target for atherosclerosis, Alzheimer’s disease, and diabetic macular edema. Here the authors report the identification of novel sulfonamide scaffold Lp-PLA2 inhibitors derived from a relatively weak fragment. Similarity searching on this fragment followed by mol. docking leads to the discovery of a micromolar inhibitor with a 300-fold potency improvement. Subsequently, by the application of a structure-guided design strategy, a successful hit-to-lead optimization was achieved and a number of Lp-PLA2 inhibitors with single-digit nanomolar potency were obtained. After preliminary evaluation of the properties of drug-likeness in vitro and in vivo, compound 37 (4-amino-N-(4-(4-chloro-3-(trifluoromethyl)phenoxy)-3-cyanophenyl)benzenesulfonamide) stands out from this congeneric series of inhibitors for good inhibitory activity and favorable oral bioavailability in male Sprague-Dawley rats, providing a quality candidate for further development. The present study thus clearly demonstrates the power and advantage of integrally employing fragment screening, crystal structures determination, virtual screening, and medicinal chem. in an efficient lead discovery project, providing a good example for structure-based drug design.

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 C6H3ClFNO2, Application of 3-Chloro-4-fluoronitrobenzene.

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

Liao, Li-min published the artcileStructural characterization and acute toxicity simulation for nitroaromatic compounds, Name: 3-Chloro-4-fluoronitrobenzene, the publication is Chinese Journal of Structural Chemistry (2016), 35(3), 449-456, database is CAplus.

Three-dimensional holog. vector of at. interaction field (3D-HoVAIF) is used to characterize mol. structures of 45 nitroarom. compounds Two quant. structure-toxicity relationship (QSAR) models are built up by stepwise regression (SMR), multiple linear regression (MLR) and partial least-squares regression (PLS). The correlation coefficients (R) of the models are 0.960 and 0.961, resp. Then the models are evaluated by performing the cross-validation with the leave-one-out (LOO) procedure, and the correlation coefficients (R_CV) are 0.949 and 0.941, resp. The results show that the descriptors can successfully describe the structures of organic compounds The stability and predictability of the model are satisfactory.

Chinese Journal of Structural 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, Name: 3-Chloro-4-fluoronitrobenzene.

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

Xia, Zhenqiang published the artcileThe synthesis and bioactivity of pyrrolo[2,3-d]pyrimidine derivatives as tyrosine kinase inhibitors for NSCLC cells with EGFR mutations, Recommanded Product: 3-Chloro-4-fluoronitrobenzene, the publication is European Journal of Medicinal Chemistry (2021), 113711, database is CAplus and MEDLINE.

A series of pyrrolo[2,3-d]pyrimidine derivatives able to block mutant EGFR activity in a covalent manner were synthesized, through optimized Buchwald-Hartwig C-N cross coupling reactions. Their preliminary bioactivity and corresponding inhibitory mechanistic pathways were investigated at mol. and cellular levels. Several compounds exhibited increased biol. activity and enhanced selectivity compared to the control compound Notably, N-(3-((2-((3-amino-4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-cyclopenta[d]pyrimidin-4-yl)oxy)phenyl)acrylamide selectively inhibits HCC827 cells harboring the EGFR activating mutation with up to 493-fold increased efficacy compared to in normal HBE cells. Augmented selectivity was also confirmed by kinase enzymic assay, with the test compound selectively inhibiting the T790 M activating mutant EGFRs (IC₅₀ values of 0.21 nM) with up to 104-fold potency compared to the wild-type EGFR (IC₅₀ values of 22 nM). Theor. simulations provided structural evidence of selective kinase inhibitory activity. Thus, this series of pyrrolo[2,3-d]pyrimidine derivatives could serve as a starting point for the development of new EGFR-TKIs.

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 C12H21NO7, Recommanded Product: 3-Chloro-4-fluoronitrobenzene.

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