Details of the Drug

General Information of Drug (ID: DMQ13SI)

• Drug Name: NSC-645836
• Synonyms: NSC-645836; CHEMBL146752; NSC645836; AC1L95RV; ZINC5723879; BDBM50317136; NCI60_015725

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); 320.4
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C19H20N4O
  IUPAC Name: 10-[3-(dimethylamino)propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
  Canonical SMILES: CN(C)CCCNC1=C2C3=C(C=C1)N=CN3C4=CC=CC=C4C2=O
  InChI: InChI=1S/C19H20N4O/c1-22(2)11-5-10-20-14-8-9-15-18-17(14)19(24)13-6-3-4-7-16(13)23(18)12-21-15/h3-4,6-9,12,20H,5,10-11H2,1-2H3
  InChIKey: KWLWSGBEPRFXEU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 438572
  TTD ID: D01ZKN

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] Imidazoacridin-6-ones as novel inhibitors of the quinone oxidoreductase NQO2. Bioorg Med Chem Lett. 2010 May 1;20(9):2832-6.