Lewis, David F. V. published the artcileHomology modeling of human cytochromes P450 involved in xenobiotic metabolism and rationalization of substrate selectivity, COA of Formula: C13H8Cl2O4S, the main research area is cytochrome P450 xenobiotic metabolism substrate selectivity.
Mol. modeling of human cytochrome P 450 (CYP) isoforms is described, based on amino acid sequence homol. with a unique bacterial P 450 (CYP102) of known crystal structure. It is found that for the human hepatic P450s involved in the metabolism of xenobiotics, ie. CYP1A2, CYP1A6, CYP2B6, CYP2C9, CYP2C19, CYP2D6, CYP2E1 and CYP3A4, there is a satisfactory agreement between specific substrate characteristics and topog. features of the putative active sites, including complementarity with key amino acid residues in the P 450 hem environments. A combination of homol. model interactions with substrates and certain mol. properties of the compounds themselves provides a methodol. for the evaluation of potential P 450 selectivity in new chem. entities (NCEs).
Experimental and Toxicologic Pathology published new progress about Xenobiotics. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, COA of Formula: C13H8Cl2O4S.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem