Tag: M.W=200-250

Seth, Kapileswar published the artcile2-(2-Arylphenyl)benzoxazole As a Novel Anti-Inflammatory Scaffold: Synthesis and Biological Evaluation, Formula: C9H12BClO3, the publication is ACS Medicinal Chemistry Letters (2014), 5(5), 512-516, database is CAplus and MEDLINE.

The 2-(2-arylphenyl)benzoxazole moiety has been found to be a new and selective ligand for the enzyme cyclooxygenase-2 (COX-2). The 2-(2-arylphenyl)benzoxazoles I [R = (un)substituted Ph] have been synthesized by Suzuki reaction of 2-(2-bromophenyl)benzoxazole. The compounds II, III, and IV selectively inhibited COX-2 with selectivity index of III much better than that of the COX-2 selective NSAID celecoxib. The in vivo anti-inflammatory potency of II and III is comparable to that of celecoxib and the nonselective NSAID diclofenac at two different doses, and IV showed better potency compared to these clin. used NSAIDs.

ACS Medicinal Chemistry Letters published new progress about 480438-56-0. 480438-56-0 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Boronic acid and ester,Benzene,Ether,Boronic Acids,Boronic acid and ester, name is 3-Chloro-4-isopropoxyphenylboronic acid, and the molecular formula is C13H10O2, Formula: C9H12BClO3.

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

Honda, Shiori published the artcileDifferences in hydrolase activities in the liver and small intestine between marmosets and humans, Recommanded Product: Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, the publication is Drug Metabolism & Disposition (2021), 49(9), 718-728, database is CAplus and MEDLINE.

For drug development, species differences in drug-metabolism reactions present obstacles for predicting pharmacokinetics in humans. We characterized the species differences in hydrolases among humans and mice, rats, dogs, and cynomolgus monkeys. In this study, to expand the series of such studies, we attempted to characterize marmoset hydrolases. We measured hydrolase activities for 24 compounds using marmoset liver and intestinal microsomes, as well as recombinant marmoset carboxylesterase (CES) 1, CES2, and arylacetamide deacetylase (AADAC). The contributions of CES1, CES2, and AADAC to hydrolysis in marmoset liver microsomes were estimated by correcting the activities by using the ratios of hydrolase protein levels in the liver microsomes and those in recombinant systems. For six out of eight human CES1 substrates, the activities in marmoset liver microsomes were lower than those in human liver microsomes. For two human CES2 substrates and three out of seven human AADAC substrates, the activities in marmoset liver microsomes were higher than those in human liver microsomes. Notably, among the three rifamycins, only rifabutin was hydrolyzed by marmoset tissue microsomes and recombinant AADAC. The activities for all substrates in marmoset intestinal microsomes tended to be lower than those in liver microsomes, which suggests that the first-pass effects of the CES and AADAC substrates are due to hepatic hydrolysis. In most cases, the sums of the values of the contributions of CES1, CES2, and AADAC were below 100%, which indicated the involvement of other hydrolases in marmosets. In conclusion, we clarified the substrate preferences of hydrolases in marmosets.

Drug Metabolism & Disposition published new progress about 637-07-0. 637-07-0 belongs to chlorides-buliding-blocks, auxiliary class Inhibitor,Cell Cycle,PPAR, name is Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, and the molecular formula is C12H15ClO3, Recommanded Product: Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate.

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

Honda, Shiori published the artcileHydrolase activities of cynomolgus monkey liver microsomes and recombinant CES1, CES2, and AADAC, COA of Formula: C12H15ClO3, the publication is European Journal of Pharmaceutical Sciences (2021), 105807, database is CAplus and MEDLINE.

The cynomolgus monkey is a nonhuman primate that is often used for pharmacokinetic and toxicokinetic studies of new chem. entities. Species differences in drug metabolism are obstacles for the extrapolation of animal data to humans. This study aimed to characterize hydrolase activities for typical compounds by cynomolgus monkey liver microsomes and recombinant monkey carboxylesterases (CES1 and CES2) and arylacetamide deacetylase (AADAC) compared with the activities in humans. To estimate the contribution of each hydrolase, the ratios of the expression level of each hydrolase in the liver microsomes and recombinant systems were used. For almost all of the tested human CES1 substrates, hydrolase activities in cynomolgus monkey liver microsomes tended to be lower than those in human liver microsomes, and recombinant cynomolgus monkey CES1 showed catalytic activity, but not for all substrates. For human CES2 substrates, hydrolase activities in cynomolgus monkey liver were higher than those in human liver microsomes, and recombinant monkey CES2 was responsible for their hydrolysis. Among human AADAC substrates, phenacetin was mainly hydrolyzed by monkey AADAC, whereas indiplon and ketoconazole were hydrolyzed by AADAC and other unknown enzymes. Flutamide was hydrolyzed by monkey CES2, not by AADAC. Rifamycins were hardly hydrolyzed in monkey liver microsomes. In conclusion, this study characterized the hydrolase activities of cynomolgus monkeys compared with those in humans. The findings would be helpful for pharmacokinetic or toxicokinetic studies of new chem. entities whose main metabolic pathway is hydrolysis.

European Journal of Pharmaceutical Sciences published new progress about 637-07-0. 637-07-0 belongs to chlorides-buliding-blocks, auxiliary class Inhibitor,Cell Cycle,PPAR, name is Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, and the molecular formula is C12H15ClO3, COA of Formula: C12H15ClO3.

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

Kisui, Fumiya published the artcileStrain and sex differences in drug hydrolase activities in rodent livers, Related Products of chlorides-buliding-blocks, the publication is European Journal of Pharmaceutical Sciences (2020), 105143, database is CAplus and MEDLINE.

Carboxylesterase (CES) 1, CES2, and arylacetamide deacetylase (AADAC) are the major drug hydrolases in humans, and they have different substrate preferences. Because rodents are widely used in preclin. studies, we aimed to clarify the extent of the species, strain, and sex differences in hydrolase activity in rats and mice. Hydrolase activities for 24 compounds were evaluated in Fischer 344, Sprague-Dawley, and Wistar-Imamichi rat liver microsomes (RLM) and Balb/c, C3H/He, C57BL/6J, and ddY mouse liver microsomes (MLM) by comparing the results with the activities in human liver microsomes (HLM). Imidapril hydrolase activities in RLM from all strains were substantially higher than those in MLM and HLM, whereas oseltamivir was hardly hydrolyzed in rodents, although both are specific substrates of CES1 in humans. In rats, males tended to show higher hydrolase activities for most human CES1 substrates than females. Hydrolase activities for irinotecan and procaine, which are CES2 substrates in humans, tended to be higher in RLM and MLM than in HLM. Rifamycins, substrates of human AADAC, were not hydrolyzed in RLM and MLM. The results of this study provide important information about the species, strain, and sex differences in hydrolase activities in rats and mice.

European Journal of Pharmaceutical Sciences published new progress about 637-07-0. 637-07-0 belongs to chlorides-buliding-blocks, auxiliary class Inhibitor,Cell Cycle,PPAR, name is Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, and the molecular formula is C12H15ClO3, Related Products of chlorides-buliding-blocks.

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

Akapo, S. O. published the artcileChromatographic evaluation of oligomeric C₈ reversed phases for use in high-performance liquid chromatography, Formula: C9H20Cl2Si, the publication is Journal of Chromatography (1989), 283-96, database is CAplus.

Stepwise silanization of porous silica gel with n-octylmethyldichlorosilane and subsequent hydrolysis of the unreacted chlorine atoms produce a dense-layered C₈ chem. bonded stationary phase. Increase in carbon load results in decrease in sp. surface area and pore volume of the starting silica material. Chromatog. properties obtained for aromatic hydrocarbons and alkyl benzoates under isocratic conditions were correlated with carbon content of the stationary phases. At high carbon content (>11%) both capacity factor and separation factor are independent of carbon load.

Journal of Chromatography published new progress about 14799-93-0. 14799-93-0 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(methyl)(octyl)silane, and the molecular formula is C9H20Cl2Si, Formula: C9H20Cl2Si.

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

Akapo, S. O. published the artcileEffect of carbon load on the chromatographic performance of n-octylsilyl reversed phases in liquid chromatography, Application of Dichloro(methyl)(octyl)silane, the publication is Analytical Proceedings (1989), 26(2), 61-4, database is CAplus.

The effect of exhaustive silanization of silica gel stationary phases for reversed-phase HPLC on the phys. and chromatog. properties of these stationary phases was studied. Under controlled conditions phases of different C load can be produced, especially with the fluidized bed technique, without varying the chain length of the bonded ligand. The phases were evaluated by using standard mixtures of aromatic hydrocarbons and homologous n-alkyl benzoates.

Analytical Proceedings published new progress about 14799-93-0. 14799-93-0 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(methyl)(octyl)silane, and the molecular formula is C9H20Cl2Si, Application of Dichloro(methyl)(octyl)silane.

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

Li, Huan-huan published the artcileAcute toxicity of 4-chloro-2-fluoro-3-methoxybenzeneboronic acid, Recommanded Product: (4-Chloro-2-fluoro-3-methoxyphenyl)boronic acid, the publication is Shiyong Yufang Yixue (2016), 23(2), 226-228, database is CAplus.

Objective To study the acute oral toxicity, acute dermal toxicity, acute dermal irritation and acute eye irritation of 4-chlorine-2-fluoro-3-methoxybenzeneboronic acid. Methods Tests for acute oral toxicity, acute dermal toxicity, acute dermal irritation and acute eye irritation of 4-chlorine-2-fluoro-3-methoxybenzeneboronic acid were conducted in compliance with the Guidelines for the Testing of Chems. (State Environmental Protection Administration, 2004). Results Acute oral toxicity test showed that the oral LD₅₀ in female and male rats was 369 mg/kg (95% CI: 227-599 mg/kg) and 233 mg/kg (95% CI: 160-399 mg/kg) resp. Pulmonary congestion in the dead rats was observed by anatomy. Acute dermal toxicity test showed that the dermal LD₅₀ in rats was higher than 2, 500 mg/kg. Acute dermal irritation test showed that the mean value of the total integral for each observation point after acute dermal exposure, and the highest integral recorded for all observation points were “0”. Acute eye irritation test showed that the eye irritation was classified into Grade 5. Conclusions Acute oral toxicity of 4-chloro-2-fluoro-3-methoxybenzeneboronic acid for female and male rats belongs to low toxicity and moderate toxicity resp. Lung may be the target organ. Acute dermal toxicity for rats is classified into practical non-toxic. It is not a dermal irritant to albino rabbits, but may be a medium ocular irritant.

Shiyong Yufang Yixue published new progress about 944129-07-1. 944129-07-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Boronic acid and ester,Benzene,Ether,Boronic Acids,Boronic acid and ester,, name is (4-Chloro-2-fluoro-3-methoxyphenyl)boronic acid, and the molecular formula is C7H7BClFO3, Recommanded Product: (4-Chloro-2-fluoro-3-methoxyphenyl)boronic acid.

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

Zorn, Kimberley M. published the artcileMachine Learning Models for Estrogen Receptor Bioactivity and Endocrine Disruption Prediction, Computed Properties of 637-07-0, the publication is Environmental Science & Technology (2020), 54(19), 12202-12213, database is CAplus and MEDLINE.

The U. S. Environmental Protection Agency (EPA) periodically releases in vitro data across a variety of targets, including the estrogen receptor (ER). In 2015, the EPA used this data to construct math. models of ER agonist and antagonist pathways to prioritize chems. for endocrine disruption testing. However, math. models require in vitro data prior to predicting estrogenic activity, but machine learning methods are capable of prospective prediction from mol. structure alone. The current study describes the generation and evaluation of Bayesian machine learning models grouped by the EPA’s ER agonist pathway model, using multiple data types with proprietary software, Assay Central. External predictions with three test sets of in vitro and in vivo reference chems. with agonist activity classifications were compared to previous math. model publications. Training datasets were subjected to addnl. machine learning algorithms and compared with rank normalized scores of internal five-fold cross-validation statistics. External predictions were found to be comparable or superior to previous studies published by the EPA. When assessing six addnl. algorithms for the training datasets, Assay CentralTM performed similarly at a reduced computational cost. This study demonstrates machine learning can prioritize chems. for future in vitro and in vivo testing of ER agonism.

Environmental Science & Technology published new progress about 637-07-0. 637-07-0 belongs to chlorides-buliding-blocks, auxiliary class Inhibitor,Cell Cycle,PPAR, name is Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, and the molecular formula is C3H8N2S, Computed Properties of 637-07-0.

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

Nesmeyanov, A. N. published the artcileThermal telomerization of silanes with olefins, Related Products of chlorides-buliding-blocks, the publication is Tetrahedron (1957), 248-52, database is CAplus.

Thermal telomerization of MeSiHCl₂ (I) with C₂H₄ at 260-75°/560 atm. was effected in a 500 cc. stainless steel autoclave. I (123 g.) in an N atm. was mixed with C₂H₄, the autoclave heated to 260°/500 atm., and the mixture maintained 2 hrs. at 260-70° with the pressure falling to 50 atm. The collected products (499 g.) from 3 runs (381 g. I) were fractionated to give 51 g. I and the tabulated pure MeSiCl₂(C₂H₄)_nH products (n, % yield, n²⁰_D, d₂₀, MR, b.p., given): 1, 23.6, -, -, -, 100°; 2, 25.6, 1.4312, 1.0427, 43.48, 147-8°; 3, 17.7, 1.4390, 0.9931, 52.75, 91°/32 mm.; 4, 13.4, 1.4440, 0.9761, 61.83, 94°/6 mm.; 5, 4.7, 1.4490, 0.9600, 71.32, 111-14°/3 mm.; 6, 3.8, 1.4532, 0.9552, 80.20, 124-7/3 mm.; above 6, 8.5, -, -, -, -. The reaction with SiCl₃H (II) was carried out 2 hrs. at 270-85° at maximum pressure 200 atm. in 4 runs (261 g. II) and yielded 353 g. product, distilled over a 15 plate column to give 10 g. II and pure alkyltrichlorosilanes, SiCl₃(C₂H₄)_nH (n, % yield, n²⁰_D, d₂₀, MR, and b.p. recorded): 1, 20.1, -, -, -, 98°; 2, 25.3, 1.4352, 1.1577, 43.19, 146-7°; 3, 15.4, 1.4440, 1.1094, 52.51, 87-9°/30; 4, 13.1, 1.4490, 1.0744, 61.76, 96.5°/10; 5, 4.0, 1.4547, 1.0501, 71.17, 76°/2; above 5, 12.2,-,-,- -. The structures of the methylalkyldichloro- and alkyltrichlorosilanes were substantiated by the MR determinations and by formation by the Grignard reaction of the corresponding trimethyl derivatives (compound, b.p., n²⁰_D, d₂₀, and MR given): BuSiMe₃, 114°, 1.4030, 0.7203, 44.12; C₆H₁₃SiMe₃, 163°, 1.4160, 0.7412, 53.58; C₈H₁₇SiMe₃, 75°/10 mm., 1.4242, 0.7646, 62.58. The reaction of I with C₃H₆ was carried out in 2 runs at 260-75° 3 hrs. at 100 atm. maximum pressure to give 216 g. product from 151 g. I. Distillation gave 21 g. I and MeSiCl₂(C₃H₆)_nH (n, n²⁰_D, and b.p./mm. given): 1, 1.4240, 123-4°; 2, 1.4400, 82°/32; 3, 1.4540, 80-2°/2. The telomerization reactions resulted from the cleavage of the Si-H bond, as evidenced by its absence in the compounds obtained as shown by the neg. test with KOH in H₂O. It is evident that the thermal reaction is of a chain character.

Tetrahedron published new progress about 14799-93-0. 14799-93-0 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(methyl)(octyl)silane, and the molecular formula is C9H20Cl2Si, Related Products of chlorides-buliding-blocks.

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

Nesmeyanov, A. N. published the artcileThermal telomerization of methyldichlorosilane with olefins, Recommanded Product: Dichloro(methyl)(octyl)silane, the publication is Doklady Akademii Nauk SSSR (1957), 271-2, database is CAplus.

Heating 123 g. MeSiHCl₂ 2 hrs. in a steel autoclave with C₂H₄ to 260° and a final pressure of 560 atm. gave 80% conversion to telomerization products MeSiCl₂(CH₂CH₂)_nH, with n = 1-6, as follows (n, % yield, b.p., n_D²⁰, and d₂₀ shown): 1, 23.6, b. 100°, -, -; 2, 25.6, b. 147-8°, 1.4312, 1.0427; 3, 17.7, b₃₂ 91°, 1.4390, 0.9931; 4, 13.4, b₆ 94° 1.4440, 0.9761; 5, 4.7, b₃ 111-14°, 1.4490, 0.9600; 6, 3.8, b₃ 124-7°, 1.4532, 0.9552. About 8.5% undescribed higher telomers were also formed. A similar reaction of MeSiHCl₂ and C₃H₆ was run 3 hrs. at 260-75° and 100 atm. maximum pressure yielded from 151 g. MeSiHCl₂, 216 g. products giving MeSiCl₂(C₃H₆)_nH (n shown) as follows: 1, 49, b. 123-4°, 1.4240, -; 2, 26.2, b₃₂ 82°, 1.4400, -; 3, 3.9, b₂ 80-2°, 1.4540, -; 10% undescribed higher telomers.

Doklady Akademii Nauk SSSR published new progress about 14799-93-0. 14799-93-0 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(methyl)(octyl)silane, and the molecular formula is C9H20Cl2Si, Recommanded Product: Dichloro(methyl)(octyl)silane.

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