General Information of the Compound
Compound ID
CP0394818
Compound Name
2-[4-chloro-2-[2-[5-(methanesulfonamido)pyridin-3-yl]ethynyl]phenoxy]acetic acid
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Structure
Formula
C16H13ClN2O5S
Molecular Weight
380.809
Canonical SMILES
CS(=O)(=O)Nc1cncc(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
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InChI
InChI=1S/C16H13ClN2O5S/c1-25(22,23)19-14-6-11(8-18-9-14)2-3-12-7-13(17)4-5-15(12)24-10-16(20)21/h4-9,19H,10H2,1H3,(H,20,21)
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InChIKey
WDZKFASIUGKPQH-UHFFFAOYSA-N
Physicochemical Property
logP
1.9697
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
105.59
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 46865970
SID: 99304955
ChEMBL ID
CHEMBL1917623
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 = 19 nM
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   LI
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