isatin sulfonamide 34 [PMID: 11384246]   Click here for help

GtoPdb Ligand ID: 6515

Compound class: Synthetic organic
Comment: Caspase 7 inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 92.37
Molecular weight 476.14
XLogP 3.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1C(=O)N(c2c1cc(cc2)S(=O)(=O)N1CCCC1COc1ccccc1)Cc1ccccc1
Isomeric SMILES O=C1C(=O)N(c2c1cc(cc2)S(=O)(=O)N1CCC[C@H]1COc1ccccc1)Cc1ccccc1
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
InChI Key PKOUAUWPBMZQCH-FQEVSTJZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(phenylmethyl)indole-2,3-dione
Database Links Click here for help
ChEMBL Ligand CHEMBL439753
GtoPdb PubChem SID 178103129
PubChem CID 9847835
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