Details of the Drug

General Information of Drug (ID: DMTC5VF)

Drug Name
(5-(pyridin-3-yl)furan-2-yl)methanamine
Synonyms
(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE; [5-(pyridin-3-yl)furan-2-yl]methanamine; (5-pyridin-3-ylfuran-2-yl)methanamine; 1-(5-pyridin-3-ylfuran-2-yl)methanamine; CHEMBL178090; CHEBI:41804; (5-Pyridin-3-yl-2-furyl)methylamine; 837376-48-4; 2-Furanmethanamine, 5-(3-pyridinyl)-; SCHEMBL1791769; GTPL8754; BDBM12345; MolPort-022-593-431; ZINC13607134; nicotine 3-heteroaromatic analogue 2a; AKOS022808436; DB07621; compound 39a [PMID: 15634016]; D3G; US8609708, 2; US8609708, 47; F2167-0893
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 174.2
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H10N2O
IUPAC Name
(5-pyridin-3-ylfuran-2-yl)methanamine
Canonical SMILES
C1=CC(=CN=C1)C2=CC=C(O2)CN
InChI
InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
InChIKey
LENAVORGWBTPJR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11332763
ChEBI ID
CHEMBL178090
CAS Number
837376-48-4
UNII
7S869EMF45
DrugBank ID
DB07621
TTD ID
D06QFO
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Debrisoquine 4-hydroxylase (CYP2D6) TTVG215 CP2D6_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthetic inhibitors of cytochrome P-450 2A6: inhibitory activity, difference spectra, mechanism of inhibition, and protein cocrystallization. J Med Chem. 2006 Nov 30;49(24):6987-7001.