Details of the Drug

General Information of Drug (ID: DMEMBKW)

Drug Name
5,8-Dimethoxy-4-methylquinolin-2(1H)-one
Synonyms
5,8-Dimethoxy-4-methylquinolin-2(1H)-one; 23947-41-3; 2(1h)-quinolinone, 5,8-dimethoxy-4-methyl-; 5,8-dimethoxy-4-methyl-2-quinolinol; 5,8-dimethoxy-4-methylquinolin-2-ol; ST056710; 5,8-dimethoxy-4-methylhydroquinolin-2-one; 2(1H)-Quinolinone,5,8-dimethoxy-4-methyl-; MZX; NSC109761; casimiroin analogue, 1k; AC1L6LUU; AC1Q6I1R; TimTec1_003888; Oprea1_236890; Oprea1_728115; CHEMBL493174; BDBM29222; CTK4F2623; DTXSID30296530; MolPort-000-699-993; MolPort-002-514-269; BUHDAIGNGIXQJO-UHFFFAOYSA-N; HMS1545A16; ZINC8817671; ALBB-032301
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
5,8-dimethoxy-4-methyl-1H-quinolin-2-one
Canonical SMILES
CC1=CC(=O)NC2=C(C=CC(=C12)OC)OC
InChI
InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)
InChIKey
BUHDAIGNGIXQJO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
269167
ChEBI ID
CHEMBL493174
CAS Number
23947-41-3
TTD ID
D0S1AY
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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.