General Information of the Compound
Compound ID
CP0415869
Compound Name
2-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]sulfonylacetic acid
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Structure
Formula
C22H17NO5S
Molecular Weight
407.447
Canonical SMILES
OC(=O)CS(=O)(=O)c1ccc(OCc2cccc(c2)-c2ccccc2C#N)cc1
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InChI
InChI=1S/C22H17NO5S/c23-13-18-5-1-2-7-21(18)17-6-3-4-16(12-17)14-28-19-8-10-20(11-9-19)29(26,27)15-22(24)25/h1-12H,14-15H2,(H,24,25)
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InChIKey
WZWKWQRBYYPSRW-UHFFFAOYSA-N
Physicochemical Property
logP
3.66258
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
104.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 145966167
ChEMBL ID
CHEMBL4211064
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: PT02793, Free fatty acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 457.09 nM
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