compound 39a [PMID: 15634016]   Click here for help

GtoPdb Ligand ID: 8754

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 39a is a potent and reasonably selective inhibitor of human cytochrome P450 2A6 (CYP2A6), structurally related to nicotine [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 52.05
Molecular weight 174.08
XLogP 0.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCc1ccc(o1)c1cccnc1
Isomeric SMILES NCc1ccc(o1)c1cccnc1
InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
InChI Key LENAVORGWBTPJR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5-pyridin-3-ylfuran-2-yl)methanamine
Database Links Click here for help
ChEMBL Ligand CHEMBL178090
GtoPdb PubChem SID 252827412
PubChem CID 11332763
RCSB PDB Ligand D3G
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SynPHARM 82710 (in complex with CYP2A6)