Details of the Drug

General Information of Drug (ID: DMUJS4R)

Drug Name
4'-cyano-3-(imidazolylmethyl)flavone
Synonyms CHEMBL209731; BDBM50191602; 4''-cyano-3-(imidazolylmethyl)flavone
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) 327.3
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H13N3O2
IUPAC Name
4-[3-(imidazol-1-ylmethyl)-4-oxochromen-2-yl]benzonitrile
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)C#N)CN4C=CN=C4
InChI
InChI=1S/C20H13N3O2/c21-11-14-5-7-15(8-6-14)20-17(12-23-10-9-22-13-23)19(24)16-3-1-2-4-18(16)25-20/h1-10,13H,12H2
InChIKey
IOBDYJIIOAQKGQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11847319
ChEBI ID
CHEMBL209731
TTD ID
D0CR6B
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Lead optimization providing a series of flavone derivatives as potent nonsteroidal inhibitors of the cytochrome P450 aromatase enzyme. J Med Chem. 2006 Jul 27;49(15):4777-80.