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]
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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

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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.