Details of the Drug

General Information of Drug (ID: DMLI7F4)

Drug Name
3-(imidazolylmethyl)flavone
Synonyms 3-(imidazolylmethyl)flavone; CHEMBL213587; BDBM50191599
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) 302.3
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H14N2O2
IUPAC Name
3-(imidazol-1-ylmethyl)-2-phenylchromen-4-one
Canonical SMILES
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)CN4C=CN=C4
InChI
InChI=1S/C19H14N2O2/c22-18-15-8-4-5-9-17(15)23-19(14-6-2-1-3-7-14)16(18)12-21-11-10-20-13-21/h1-11,13H,12H2
InChIKey
CAKKGEJFZFTSEV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11847316
ChEBI ID
CHEMBL213587
TTD ID
D07SOM
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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.