Details of the Drug

General Information of Drug (ID: DMCNIT2)

• Drug Name: NSC-645811

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); 350.4
  Logarithm of the Partition Coefficient (xlogp); 2.4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C20H22N4O2
  IUPAC Name: 10-[2-(diethylamino)ethylamino]-8-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,5,7,9,11,13(16),14-heptaen-4-one
  Canonical SMILES: CCN(CC)CCNC1=C2C3=C(C=C1)N=CN3C4=CC(=O)C=CC4=C2O
  InChI: InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-7-8-16-19-18(15)20(26)14-6-5-13(25)11-17(14)24(19)12-22-16/h5-8,11-12,21,26H,3-4,9-10H2,1-2H3
  InChIKey: VCSROMHSGSVBHE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 438548
  TTD ID: D0TT3K

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.