Details of the Drug

General Information of Drug (ID: DMY2API)

• Drug Name: NSC-640584
• Synonyms: NSC640584; NSC-640584; CHEMBL476968; 3-(3,4-Dichlorophenyl)-1-(2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl)-2-propen-1-one; AC1NS0FC; AC1Q3O7L; 3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one; BDBM50332213; CCG-35484; ZINC16957627; (E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-thiazol-5-yl]prop-2-en-1-one; (E)-3-(3,4-dichlorophenyl)-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): 2:
  Molecular Weight (mw); 516.4
  Logarithm of the Partition Coefficient (xlogp); 8.3
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C28H19Cl2N3OS
  IUPAC Name: (E)-3-(3,4-dichlorophenyl)-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)Cl
  InChI: InChI=1S/C28H19Cl2N3OS/c1-18-27(26(34)15-13-19-12-14-22(29)23(30)16-19)35-28(31-18)33-25(21-10-6-3-7-11-21)17-24(32-33)20-8-4-2-5-9-20/h2-17H,1H3/b15-13+
  InChIKey: GDGXJFJBRMKYDL-FYWRMAATSA-N
• Cross-matching ID:
  PubChem CID: 5351382
  TTD ID: D0UB3V

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.