Details of the Drug

General Information of Drug (ID: DMJX9NQ)

Drug Name
6,7,8-Trimethoxy-4-methylquinolin-2(1H)-one
Synonyms 6,7,8-Trimethoxy-4-methylquinolin-2(1H)-one; casimiroin analogue, 1m; CHEMBL454226; BDBM29224
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) 249.26
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H15NO4
IUPAC Name
6,7,8-trimethoxy-4-methyl-1H-quinolin-2-one
Canonical SMILES
CC1=CC(=O)NC2=C(C(=C(C=C12)OC)OC)OC
InChI
InChI=1S/C13H15NO4/c1-7-5-10(15)14-11-8(7)6-9(16-2)12(17-3)13(11)18-4/h5-6H,1-4H3,(H,14,15)
InChIKey
JAKHLWMOJRMVRW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
42618032
TTD ID
D05YCI

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.