compound 38a [PMID: 15634016]

Ligand id: 8755

Name: compound 38a [PMID: 15634016]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 67.15
Molecular weight 190.06
XLogP 1.6
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(5-pyridin-3-ylthiophen-2-yl)methanamine
Database Links
CAS Registry No. 837376-47-3
ChEMBL Ligand CHEMBL359657
PubChem CID 11206290
Search Google for chemical match using the InChIKey JHLIGYPHPBLDDL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JHLIGYPHPBLDDL
Search UniChem for chemical match using the InChIKey JHLIGYPHPBLDDL-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JHLIGYPHPBLDDL
Comments
Compound 38a is a potent and reasonably selective inhibitor of human cytochrome P450 2A6 (CYP2A6), structurally related to nicotine [1].