Details of the Drug

General Information of Drug (ID: DMMBAR3)

• Drug Name: NSC-645808
• Synonyms: CHEMBL124374; NSC-645808; 5-{[2-(dimethylamino)ethyl]amino}-8-hydroxy-6H-imidazo[4,5,1-de]acridin-6-one; NCI60_015697; AC1Q6J9E; Neuro_000341; AC1L832L; SCHEMBL13526627; CTK6I0981; ZINC5502555; SR-01000882454

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); 322.4
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C18H18N4O2
  IUPAC Name: 10-[2-(dimethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
  Canonical SMILES: CN(C)CCNC1=C2C3=C(C=C1)N=CN3C4=C(C2=O)C=C(C=C4)O
  InChI: InChI=1S/C18H18N4O2/c1-21(2)8-7-19-13-4-5-14-17-16(13)18(24)12-9-11(23)3-6-15(12)22(17)10-20-14/h3-6,9-10,19,23H,7-8H2,1-2H3
  InChIKey: QKYXFJYABODRFA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 371510
  ChEBI ID: CHEMBL124374
  TTD ID: D0E0DQ
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Quinone reductase 1 (NQO1)	TT8XK6L	NQO1_HUMAN	Inhibitor	[2]
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.
• [2] In silico identification and biochemical characterization of novel inhibitors of NQO1. Bioorg Med Chem Lett. 2006 Dec 15;16(24):6246-54.