Details of the Drug

General Information of Drug (ID: DML0ME9)

Drug Name
3-Benzyl-4-hydroxy-6,7-dimethyl-2H-chromen-2-one
Synonyms CHEMBL573693; BDBM35542; 4-hydroxy-2H-chromen-2-one core, 18
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) 280.3
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H16O3
IUPAC Name
3-benzyl-4-hydroxy-6,7-dimethylchromen-2-one
Canonical SMILES
CC1=CC2=C(C=C1C)OC(=O)C(=C2O)CC3=CC=CC=C3
InChI
InChI=1S/C18H16O3/c1-11-8-14-16(9-12(11)2)21-18(20)15(17(14)19)10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3
InChIKey
XYLBSWJPINWPSC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
54736428
TTD ID
D08XJX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Quinone reductase 1 (NQO1) TT8XK6L NQO1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Quinone reductase 1 (NQO1) DTT NQO1 2.05E-04 0.89 2.67
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological evaluation of coumarin-based inhibitors of NAD(P)H: quinone oxidoreductase-1 (NQO1). J Med Chem. 2009 Nov 26;52(22):7142-56.