General Information of the Compound
Compound ID
CP0096205
Compound Name
(S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]sulfonyl}isatin
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Synonyms
(S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]sulfonyl}isatin
(S)-1-benzyl-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
(s)-1-benzyl-5-[1-[2-(phenoxymethyl)pyrrolidinyl]sulfonyl]-isatin
5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1-(phenylmethyl)indole-2,3-dione
BDBM10323
CHEMBL439753
GTPL6515
Isatin Sulfonamide 34
JMC522188 Compound 2
PKOUAUWPBMZQCH-FQEVSTJZSA-N
Pyrrolidine Isatin Analogue 2
SCHEMBL2264739
isatin sulfonamide 34
isatin sulfonamide 34 [PMID: 11384246]
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Structure
Formula
C26H24N2O5S
Molecular Weight
476.554
Canonical SMILES
O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
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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
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InChIKey
PKOUAUWPBMZQCH-FQEVSTJZSA-N
Physicochemical Property
logP
3.6482
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
83.99
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
34

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9847835
SID: 14809889
ChEMBL ID
CHEMBL439753
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01014, Caspase-3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 3670 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 41.8 nM
2 IC50 = 2.5 nM
3 IC50 = 12.2 nM
4 IC50 = 12.3 nM
5 IC50 = 14.5 nM
6 Ki = 1.2 nM
Clinical Information about the Compound
Drug 1 ( isatin sulfonamide 34 )
Drug Name isatin sulfonamide 34
Indication
Cystic fibrosis
Clinical trial
Target(s)
Caspase-7 (CASP7)
 Target Info 
Inhibitor
Caspase-9 (CASP9)
 Target Info 
Inhibitor