compound 39a [PMID: 15634016]

Ligand id: 8754

Name: compound 39a [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 52.05
Molecular weight 174.08
XLogP 1.27
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(5-pyridin-3-ylfuran-2-yl)methanamine
Database Links
ChEMBL Ligand CHEMBL178090
PubChem CID 11332763
RCSB PDB Ligand D3G
Search Google for chemical match using the InChIKey LENAVORGWBTPJR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LENAVORGWBTPJR
Search UniChem for chemical match using the InChIKey LENAVORGWBTPJR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LENAVORGWBTPJR
SynPHARM 82710 (in complex with CYP2A6)
Comments
Compound 39a is a potent and reasonably selective inhibitor of human cytochrome P450 2A6 (CYP2A6), structurally related to nicotine [1].