Details of the Drug

General Information of Drug (ID: DMKDVP7)

• Drug Name: NSC-645835
• Synonyms: NSC-645835; CHEMBL148712; NSC645835; Neuro_000347; AC1L95RS; ZINC5723878; BDBM50317135; NCI60_015724

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); 334.4
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C20H22N4O
  IUPAC Name: 10-[2-(dimethylamino)ethylamino]-15-ethyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
  Canonical SMILES: CCC1=NC2=C3N1C4=CC=CC=C4C(=O)C3=C(C=C2)NCCN(C)C
  InChI: InChI=1S/C20H22N4O/c1-4-17-22-15-10-9-14(21-11-12-23(2)3)18-19(15)24(17)16-8-6-5-7-13(16)20(18)25/h5-10,21H,4,11-12H2,1-3H3
  InChIKey: YUTJBINDHFWKND-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 438571
  TTD ID: D04UGI

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.