Details of the Drug

General Information of Drug (ID: DMKCOS2)

Drug Name
2-Phenyl-3-pyridin-4-ylmethylene-chroman-4-one
Synonyms CHEMBL10072; 2-Phenyl-3-pyridin-4-ylmethylene-chroman-4-one; AC1O1A27; BDBM50111271; 3-[(Z)-4-Pyridinylmethylene]flavanone
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) 313.3
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H15NO2
IUPAC Name
(3Z)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one
Canonical SMILES
C1=CC=C(C=C1)C2/C(=C/C3=CC=NC=C3)/C(=O)C4=CC=CC=C4O2
InChI
InChI=1S/C21H15NO2/c23-20-17-8-4-5-9-19(17)24-21(16-6-2-1-3-7-16)18(20)14-15-10-12-22-13-11-15/h1-14,21H/b18-14+
InChIKey
YQBABXZFWNTIHJ-NBVRZTHBSA-N
Cross-matching ID
PubChem CID
6116651
ChEBI ID
CHEMBL10072
TTD ID
D07FGX
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 New aromatase inhibitors. Synthesis and inhibitory activity of pyridinyl-substituted flavanone derivatives. Bioorg Med Chem Lett. 2002 Apr 8;12(7):1059-61.