Details of the Drug

General Information of Drug (ID: DMPF6MD)

Drug Name
7,8-Dimethoxy-1,4-dimethylquinolin-2(1H)-one
Synonyms 7,8-Dimethoxy-1,4-dimethylquinolin-2(1H)-one; casimiroin analogue, 1h; CHEMBL453233
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) 233.26
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H15NO3
IUPAC Name
7,8-dimethoxy-1,4-dimethylquinolin-2-one
Canonical SMILES
CC1=CC(=O)N(C2=C1C=CC(=C2OC)OC)C
InChI
InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)12-9(8)5-6-10(16-3)13(12)17-4/h5-7H,1-4H3
InChIKey
DHJBSOKLGMWDBA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
42618029
TTD ID
D0XQ6T

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Quinone reductase 2 (NQO2) TTJLP0R NQO2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities. J Med Chem. 2009 Apr 9;52(7):1873-84.