General Information of the Compound
Compound ID
CP0540006
Compound Name
(2S)-1-benzyl-5-oxo-N-[[4-[(4-sulfamoylphenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
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Structure
Formula
C26H27N3O5S
Molecular Weight
493.585
Canonical SMILES
NS(=O)(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
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InChI
InChI=1S/C26H27N3O5S/c27-35(32,33)23-12-8-21(9-13-23)18-34-22-10-6-19(7-11-22)16-28-26(31)24-14-15-25(30)29(24)17-20-4-2-1-3-5-20/h1-13,24H,14-18H2,(H,28,31)(H2,27,32,33)/t24-/m0/s1
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InChIKey
OGRXLVJUXOORAU-DEOSSOPVSA-N
Physicochemical Property
logP
2.7204
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
118.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 156010147
ChEMBL ID
CHEMBL4632788
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: PT07140, Ataxin-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 5000 nM
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