Details of the Drug

General Information of Drug (ID: DMK2PBJ)

Drug Name
4'-bromo-3-(imidazolylmethyl)-7-methoxyflavone
Synonyms CHEMBL209047; BDBM50191596; 4''-bromo-3-(imidazolylmethyl)-7-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) 411.2
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H15BrN2O3
IUPAC Name
2-(4-bromophenyl)-3-(imidazol-1-ylmethyl)-7-methoxychromen-4-one
Canonical SMILES
COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)Br)CN4C=CN=C4
InChI
InChI=1S/C20H15BrN2O3/c1-25-15-6-7-16-18(10-15)26-20(13-2-4-14(21)5-3-13)17(19(16)24)11-23-9-8-22-12-23/h2-10,12H,11H2,1H3
InChIKey
DWMSDWDWUCFTQZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11847170
TTD ID
D06WPP

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.