General Information of the Compound
Compound ID
CP0475227
Compound Name
2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
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Structure
Formula
C21H19NO5S
Molecular Weight
397.452
Canonical SMILES
CCCS(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(ccc1OCC(O)=O)C#N
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InChI
InChI=1S/C21H19NO5S/c1-3-10-28(25,26)19-8-4-15(2)17(12-19)6-7-18-11-16(13-22)5-9-20(18)27-14-21(23)24/h4-5,8-9,11-12H,3,10,14H2,1-2H3,(H,23,24)
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InChIKey
JLZMULUDSUQGSP-UHFFFAOYSA-N
Physicochemical Property
logP
2.9136
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
104.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 56595443
SID: 134227290
ChEMBL ID
CHEMBL1917796
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 7 nM
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