Details of the Drug

General Information of Drug (ID: DMNHT7Q)

• Drug Name: 5,6,8-Trimethoxy-1,4-dimethylquinolin-2(1H)-one
• Synonyms: 5,6,8-Trimethoxy-1,4-dimethylquinolin-2(1H)-one; casimiroin analogue, 1p; CHEMBL449065; BDBM29227; MolPort-028-745-486; ZINC40829644; 1,4-Dimethyl-5,6,8-trimethoxyquinolin-2(1H)-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #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: 5,6,8-trimethoxy-1,4-dimethylquinolin-2-one
  Canonical SMILES: CC1=CC(=O)N(C2=C1C(=C(C=C2OC)OC)OC)C
  InChI: InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)13-9(17-3)7-10(18-4)14(19-5)12(8)13/h6-7H,1-5H3
  InChIKey: PJUNWPXRLZUYPB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 15306617
  ChEBI ID: CHEMBL449065
  TTD ID: D0T5NO
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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]

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.