General Information of the Compound
Compound ID
CP0570874
Compound Name
methyl 4-[[4-[[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]methyl]phenoxy]methyl]benzoate
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Structure
Formula
C28H28N2O5
Molecular Weight
472.541
Canonical SMILES
COC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
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InChI
InChI=1S/C28H28N2O5/c1-34-28(33)23-11-7-22(8-12-23)19-35-24-13-9-20(10-14-24)17-29-27(32)25-15-16-26(31)30(25)18-21-5-3-2-4-6-21/h2-14,25H,15-19H2,1H3,(H,29,32)/t25-/m0/s1
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InChIKey
OZBZAXHDELITMI-VWLOTQADSA-N
Physicochemical Property
logP
3.8596
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
84.94
Hydrogen Bond Donor Count
1
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: 156018840
ChEMBL ID
CHEMBL4645027
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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