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
Structure
3D MOL is unavailable 2D MOL
#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
ChEBI ID
CHEMBL439753
TTD ID
D0J3SU
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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