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
TTD ID
D07FGX

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.