Details of the Drug

General Information of Drug (ID: DM3ALJD)

• Drug Name: (Z)-5-Benzylidene-2-thioxothiazolidin-4-one
• Synonyms: 5-Benzylidenrodanin; 5-Benzylidenerhodanine; Rhodanine, 5-benzylidene-; NSC 43398; 5-Benzylidene-2-thioxo-4-thiazolidinone; CHEMBL305763; 5-(Phenylmethylene)-2-thioxo-4-thiazolidinone; (5Z)-5-benzylidene-2-sulfanyl-1,3-thiazol-4(5H)-one; 4-Thiazolidinone, 5-(phenylmethylene)-2-thioxo-; 3806-42-6; MLS002608541; 5-Benzyliden-rhodanin; AC1LOXMG; Rhodanine, 5-benzylidene; (Z)-5-Benzylidene-2-thioxothiazolidin-4-one; SCHEMBL3491175; MolPort-001-579-311; MolPort-000-420-057; HMS3087E14; HMS1786A04; ZINC1088586; 174813-23-1; STK441367

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); 221.3
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C10H7NOS2
  IUPAC Name: (5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
  Canonical SMILES: C1=CC=C(C=C1)/C=C\\2/C(=O)NC(=S)S2
  InChI: InChI=1S/C10H7NOS2/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)/b8-6-
  InChIKey: OONWCXLYKDWKOU-VURMDHGXSA-N
• Cross-matching ID:
  PubChem CID: 1273210
  CAS Number: 3806-42-6
  TTD ID: D07VGG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arylamine N-acetyltransferase (NAT)	TT1K6Q4	ARY1_HUMAN ; ARY2_HUMAN	Inhibitor	[1]

References

• [1] Selective small molecule inhibitors of the potential breast cancer marker, human arylamine N-acetyltransferase 1, and its murine homologue, mouse a... Bioorg Med Chem. 2009 Jan 15;17(2):905-18.