Details of the Drug

General Information of Drug (ID: DMZCYM1)

• Drug Name: NSC-640353
• Synonyms: NSC-640353; NSC640353; CHEMBL1288253; AC1NV2EC; AC1Q5G5H; ZINC1626277; 1-[2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one; BDBM50332207; (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one; 1-(2-(3,5-Diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl)-4-methyl-5-phenyl-2,4-pentadien-1-one; (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-thiazol-5-yl]-4-methyl-5-phenyl-penta-2,4-dien-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); 487.6
  Logarithm of the Partition Coefficient (xlogp); 8.3
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C31H25N3OS
  IUPAC Name: (2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one
  Canonical SMILES: CC1=C(SC(=N1)N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)/C=C/C(=C/C5=CC=CC=C5)/C
  InChI: InChI=1S/C31H25N3OS/c1-22(20-24-12-6-3-7-13-24)18-19-29(35)30-23(2)32-31(36-30)34-28(26-16-10-5-11-17-26)21-27(33-34)25-14-8-4-9-15-25/h3-21H,1-2H3/b19-18+,22-20+
  InChIKey: FGKMUICUBCAKMJ-RFBAJPLNSA-N
• Cross-matching ID:
  PubChem CID: 5466653
  TTD ID: D02GDG

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.