Sheridan, Robert P. published the artcileEmpirical Regioselectivity Models for Human Cytochromes P450 3A4, 2D6, and 2C9, Name: 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, the main research area is QSAR regioselectivity model cytochrome P450 isoform drug metabolism.
Cytochromes P 450 3A4, 2D6, and 2C9 metabolize a large fraction of drugs. Knowing where these enzymes will preferentially oxidize a mol., the regioselectivity, allows medicinal chemists to plan how best to block its metabolism The authors present QSAR-based regioselectivity models for these enzymes calibrated against compiled literature data of drugs and drug-like compounds These models are purely empirical and use only the structures of the substrates, in contrast to those models that simulate a specific mechanism like hydrogen radical abstraction, and/or use explicit models of active sites. The authors most predictive models use three substructure descriptors and two phys. property descriptors. Descriptor importance from the random forest QSAR method show that other factors than the immediate chem. environment and the accessibility of the hydrogen affect regioselectivity in all three isoforms. The cross-validated predictions of the models are compared to predictions from the authors earlier mechanistic model (Singh et al. J. Med. Chem. 2003, 46, 1330-1336) and predictions from MetaSite (Cruciani et al. J. Med. Chem. 2005, 48, 6970-6979).
Journal of Medicinal Chemistry published new progress about Drug metabolism. 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, Name: 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem