General Information of the Compound
Compound ID
CP0465294
Compound Name
3-[2-fluoro-4-[2-[2-(2-methylsulfonylethoxymethyl)phenyl]ethynyl]phenyl]propanoic acid
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Structure
Formula
C21H21FO5S
Molecular Weight
404.459
Canonical SMILES
CS(=O)(=O)CCOCc1ccccc1C#Cc1ccc(CCC(O)=O)c(F)c1
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InChI
InChI=1S/C21H21FO5S/c1-28(25,26)13-12-27-15-19-5-3-2-4-17(19)8-6-16-7-9-18(20(22)14-16)10-11-21(23)24/h2-5,7,9,14H,10-13,15H2,1H3,(H,23,24)
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InChIKey
UMRQJURSOGCUGX-UHFFFAOYSA-N
Physicochemical Property
logP
2.8039
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
80.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 73356514
ChEMBL ID
CHEMBL2386368
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
CL000094 1321N1 Homo sapiens (Human)  1
1
EC50 = 616.6 nM
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