Details of the Drug

General Information of Drug (ID: DMX2LT5)

Drug Name
3-(imidazolylmethyl)-4'-nitroflavone
Synonyms CHEMBL213588; BDBM50191598; 3-(imidazolylmethyl)-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) 347.3
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H13N3O4
IUPAC Name
3-(imidazol-1-ylmethyl)-2-(4-nitrophenyl)chromen-4-one
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])CN4C=CN=C4
InChI
InChI=1S/C19H13N3O4/c23-18-15-3-1-2-4-17(15)26-19(16(18)11-21-10-9-20-12-21)13-5-7-14(8-6-13)22(24)25/h1-10,12H,11H2
InChIKey
QRPSGPSYOIPDIF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11847317
TTD ID
D08EZA

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.