Details of the Drug

General Information of Drug (ID: DML63MX)

Drug Name
3-(imidazolylmethyl)-7-methoxy-4'-nitroflavone
Synonyms CHEMBL212168; BDBM50191603; 3-(imidazolylmethyl)-7-methoxy-4''-nitroflavone
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) 377.3
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H15N3O5
IUPAC Name
3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one
Canonical SMILES
COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])CN4C=CN=C4
InChI
InChI=1S/C20H15N3O5/c1-27-15-6-7-16-18(10-15)28-20(13-2-4-14(5-3-13)23(25)26)17(19(16)24)11-22-9-8-21-12-22/h2-10,12H,11H2,1H3
InChIKey
DTEZOESXMOWJRN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11847169
TTD ID
D04VRY

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.