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
ChEBI ID
CHEMBL213588
TTD ID
D08EZA
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.