Details of the Drug

General Information of Drug (ID: DMAMD87)

Drug Name
6,7,8-Trimethoxy-1,4-dimethylquinolin-2(1H)-one
Synonyms 6,7,8-Trimethoxy-1,4-dimethylquinolin-2(1H)-one; casimiroin analogue, 1n; CHEMBL492382; BDBM29225
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) 263.29
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H17NO4
IUPAC Name
6,7,8-trimethoxy-1,4-dimethylquinolin-2-one
Canonical SMILES
CC1=CC(=O)N(C2=C(C(=C(C=C12)OC)OC)OC)C
InChI
InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)12-9(8)7-10(17-3)13(18-4)14(12)19-5/h6-7H,1-5H3
InChIKey
QKOJIFYKROBOKN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
42618033
TTD ID
D08FHU

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.