Details of the Drug

General Information of Drug (ID: DMSJ06G)

• Drug Name: NSC-640566
• Synonyms: NSC-640566; NSC640566; CHEMBL1287867; AC1NZDHI; AC1Q3NJN; 3-(4-chlorophenyl)-1-[2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one; ZINC16957611; BDBM50332211; (E)-3-(4-chlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-thiazol-5-yl]prop-2-en-1-one; 3-(4-Chlorophenyl)-1-(2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl)-2-propen-1-one; (E)-3-(4-chlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]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); 482
  Logarithm of the Partition Coefficient (xlogp); 7.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C28H20ClN3OS
  IUPAC Name: (E)-3-(4-chlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]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=C(C=C5)Cl
  InChI: InChI=1S/C28H20ClN3OS/c1-19-27(26(33)17-14-20-12-15-23(29)16-13-20)34-28(30-19)32-25(22-10-6-3-7-11-22)18-24(31-32)21-8-4-2-5-9-21/h2-18H,1H3/b17-14+
  InChIKey: CDTBUKVBQVDVBD-SAPNQHFASA-N
• Cross-matching ID:
  PubChem CID: 5905819
  TTD ID: D08WKQ

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.