General Information of the Compound
Compound ID
CP0495935
Compound Name
2-[4-chloro-2-[2-[5-[2-(dimethylamino)ethyl-methylsulfamoyl]-2-methylphenyl]ethynyl]phenoxy]acetic acid
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Structure
Formula
C22H25ClN2O5S
Molecular Weight
464.971
Canonical SMILES
CN(C)CCN(C)S(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
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InChI
InChI=1S/C22H25ClN2O5S/c1-16-5-9-20(31(28,29)25(4)12-11-24(2)3)14-17(16)6-7-18-13-19(23)8-10-21(18)30-15-22(26)27/h5,8-10,13-14H,11-12,15H2,1-4H3,(H,26,27)
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InChIKey
XJBMZNNAAOKRSK-UHFFFAOYSA-N
Physicochemical Property
logP
2.69372
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
87.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 46866588
SID: 99305632
ChEMBL ID
CHEMBL1917613
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 = 369 nM
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