Details of the Drug

General Information of Drug (ID: DM21Y8J)

• Drug Name: isatin sulfonamide 34
• Synonyms: CHEMBL439753; Isatin Sulfonamide 34; JMC522188 Compound 2; Pyrrolidine Isatin Analogue 2; GTPL6515; SCHEMBL2264739; BDBM10323; PKOUAUWPBMZQCH-FQEVSTJZSA-N; isatin sulfonamide 34 [PMID: 11384246]; (S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]sulfonyl}isatin; (s)-1-benzyl-5-[1-[2-(phenoxymethyl)pyrrolidinyl]sulfonyl]-isatin; 5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(phenylmethyl)indole-2,3-dione; (S)-1-benzyl-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione

Indication

Disease Entry	ICD 11	Status	REF
Cystic fibrosis	CA25	Clinical trial	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 476.5
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C26H24N2O5S
  IUPAC Name: 1-benzyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
  Canonical SMILES: C1C[C@H](N(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)C3=O)CC4=CC=CC=C4)COC5=CC=CC=C5
  InChI: InChI=1S/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/m0/s1
  InChIKey: PKOUAUWPBMZQCH-FQEVSTJZSA-N
• Cross-matching ID:
  PubChem CID: 9847835
  TTD ID: D0J3SU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caspase-7 (CASP7)	TTM7Y45	CASP7_HUMAN	Inhibitor	[1]
Caspase-9 (CASP9)	TTB6T7O	CASP9_HUMAN	Inhibitor	[1]

References

• [1] Potent and selective nonpeptide inhibitors of caspases 3 and 7. J Med Chem. 2001 Jun 7;44(12):2015-26.