Details of the Drug

General Information of Drug (ID: DMYKSTZ)

Drug Name
6,8-Dimethoxy-4-methylquinolin-2(1H)-one
Synonyms casimiroin analogue, 1i; 2(1H)-Quinolinone, 6,8-dimethoxy-4-methyl-; CHEMBL476126; BDBM29220; MolPort-028-745-488; ZINC40429907; 249737-05-1
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) 219.24
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H13NO3
IUPAC Name
6,8-dimethoxy-4-methyl-1H-quinolin-2-one
Canonical SMILES
CC1=CC(=O)NC2=C1C=C(C=C2OC)OC
InChI
InChI=1S/C12H13NO3/c1-7-4-11(14)13-12-9(7)5-8(15-2)6-10(12)16-3/h4-6H,1-3H3,(H,13,14)
InChIKey
TZVDVDRNKWYRNO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
42618030
TTD ID
D08ISK

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.