Details of the Drug

General Information of Drug (ID: DMP86R3)

• Drug Name: 1,3-bis(1,3-benzothiazol-2-ylthio)acetone
• Synonyms: 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one; MLS000533100; AC1LOHTK; 1,3-bis(1,3-benzothiazol-2-ylthio)acetone; CBMicro_026328; CHEMBL1526448; MolPort-002-158-967; HMS2496A11; ZINC1029672; 1,3-dibenzothiazol-2-ylthioacetone; STK733322; AKOS001750462; MCULE-2850305009; ST006263; SMR000140538; BIM-0026345.P001; 1,3-bis(benzo[d]thiazol-2-ylthio)propan-2-one; SR-01000535355; SR-01000535355-1; 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propane-2-one; F1563-0006; A2660/0113409

Indication

Disease Entry	ICD 11	Status	REF
Glioma	2A00.0	Investigative	[1]
Melanoma	2C30	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 388.6
  Logarithm of the Partition Coefficient (xlogp); 6
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C17H12N2OS4
  IUPAC Name: 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one
  Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)SCC(=O)CSC3=NC4=CC=CC=C4S3
  InChI: InChI=1S/C17H12N2OS4/c20-11(9-21-16-18-12-5-1-3-7-14(12)23-16)10-22-17-19-13-6-2-4-8-15(13)24-17/h1-8H,9-10H2
  InChIKey: BWTBZOLHOSVREZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1240423
  TTD ID: D07DZS
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
AP endonuclease 1 (APEX1)	TTHGL48	APEX1_HUMAN	Inhibitor	[1]

References

• [1] Development and evaluation of human AP endonuclease inhibitors in melanoma and glioma cell lines. Br J Cancer. 2011 Feb 15;104(4):653-63.