Details of the Drug

General Information of Drug (ID: DMM52LC)

Drug Name
3-(imidazolylmethyl)-4'-methoxyflavone
Synonyms CHEMBL212473; BDBM50191600; 3-(imidazolylmethyl)-4''-methoxyflavone
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) 332.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H16N2O3
IUPAC Name
3-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)chromen-4-one
Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)CN4C=CN=C4
InChI
InChI=1S/C20H16N2O3/c1-24-15-8-6-14(7-9-15)20-17(12-22-11-10-21-13-22)19(23)16-4-2-3-5-18(16)25-20/h2-11,13H,12H2,1H3
InChIKey
GMZSVBKZQWIFKJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11847320
TTD ID
D00BVP

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.