compound 23 [PMID: 17125252]

Ligand id: 8756

Name: compound 23 [PMID: 17125252]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 54.26
Molecular weight 189.06
XLogP 3.63
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(5-phenylthiophen-2-yl)methanamine
Database Links
CAS Registry No. 58163-25-0 (source: PubChem)
ChEMBL Ligand CHEMBL215134
GtoPdb PubChem SID 252827414
PubChem CID 11993875
Search Google for chemical match using the InChIKey PKRPFYKLLXGKDE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PKRPFYKLLXGKDE
Search UniChem for chemical match using the InChIKey PKRPFYKLLXGKDE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PKRPFYKLLXGKDE
Comments
Compound 23 is a nicotine analogue which inhibits the major nicotine metabolising enzyme, cytochrome P450 2A6 (CYP2A6) [1].