Details of the Drug

General Information of Drug (ID: DM2V3S8)

Drug Name
4'-bromo-3-(imidazolylmethyl)flavone
Synonyms CHEMBL377766; BDBM50191597; 4''-bromo-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) 381.2
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H13BrN2O2
IUPAC Name
2-(4-bromophenyl)-3-(imidazol-1-ylmethyl)chromen-4-one
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)Br)CN4C=CN=C4
InChI
InChI=1S/C19H13BrN2O2/c20-14-7-5-13(6-8-14)19-16(11-22-10-9-21-12-22)18(23)15-3-1-2-4-17(15)24-19/h1-10,12H,11H2
InChIKey
VPZRWXUJDQPWSY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11847318
TTD ID
D09ZHX

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.