Details of the Drug

General Information of Drug (ID: DMMT73G)

• Drug Name: NSC-640559
• Synonyms: NSC-640559; NSC640559; CHEMBL1287866; 1-(2-(3,5-Diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl)-3-(3-(hydroxy(oxido)amino)phenyl)-2-propen-1-one; AC1Q1ZWL; AC1O0C44; 1-[2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one; BDBM50332210; ZINC16957598; (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 492.5
  Logarithm of the Partition Coefficient (xlogp); 6.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C28H20N4O3S
  IUPAC Name: (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one
  Canonical SMILES: CC1=C(SC(=N1)N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)/C=C/C5=CC(=CC=C5)[N+](=O)[O-]
  InChI: InChI=1S/C28H20N4O3S/c1-19-27(26(33)16-15-20-9-8-14-23(17-20)32(34)35)36-28(29-19)31-25(22-12-6-3-7-13-22)18-24(30-31)21-10-4-2-5-11-21/h2-18H,1H3/b16-15+
  InChIKey: CJUKTJXWIFOPJJ-FOCLMDBBSA-N
• Cross-matching ID:
  PubChem CID: 6035704
  TTD ID: D00DSW

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] In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.