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
ChEBI ID
CHEMBL212168
TTD ID
D04VRY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.