Details of the Drug

General Information of Drug (ID: DMJBK7F)

• Drug Name: 5-(pyrrolidin-1-ylsulfonyl)indoline-2,3-dione
• Synonyms: 5-(pyrrolidin-1-ylsulfonyl)indoline-2,3-dione; 220510-17-8; 5-(Pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione; Isatin Sulfonamide 20; 5-pyrrolidinylsulfonylisatin; AC1N3S5K; 5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione; SCHEMBL2486952; CHEMBL305545; BDBM10309; DTXSID80399500; QKCWUYHXHMXOLG-UHFFFAOYSA-N; ZINC2944777; 5-[1-(pyrrolidinyl)sulfonyl]isatin; 2991AJ; AKOS024262065; AJ-44312; 5-(Pyrrolizinosulfonyl)indoline-2,3-dione; AX8291337; FT-0734877; 5-(Pyrrolidin-1-ylsulfonyl)-1H-indole-2,3-dione

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); 280.3
  Logarithm of the Partition Coefficient (xlogp); 0.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C12H12N2O4S
  IUPAC Name: 5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione
  Canonical SMILES: C1CCN(C1)S(=O)(=O)C2=CC3=C(C=C2)NC(=O)C3=O
  InChI: InChI=1S/C12H12N2O4S/c15-11-9-7-8(3-4-10(9)13-12(11)16)19(17,18)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,13,15,16)
  InChIKey: QKCWUYHXHMXOLG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 4117381
  CAS Number: 220510-17-8
  TTD ID: D0N5MU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caspase-3 (CASP3)	TTPF2QI	CASP3_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Caspase-3 (CASP3)	DTT	CASP3	3.36E-01	0.03	0.05

References

• [1] Design, synthesis, and discovery of novel non-peptide inhibitor of Caspase-3 using ligand based and structure based virtual screening approach. Bioorg Med Chem. 2009 Aug 15;17(16):6040-7.