General Information of the Compound
Compound ID
CP0387497
Compound Name
2-[4-chloro-2-[2-[5-[2-methoxyethyl(methyl)sulfamoyl]-2-methylphenyl]ethynyl]phenoxy]acetic acid
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Structure
Formula
C21H22ClNO6S
Molecular Weight
451.928
Canonical SMILES
COCCN(C)S(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
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InChI
InChI=1S/C21H22ClNO6S/c1-15-4-8-19(30(26,27)23(2)10-11-28-3)13-16(15)5-6-17-12-18(22)7-9-20(17)29-14-21(24)25/h4,7-9,12-13H,10-11,14H2,1-3H3,(H,24,25)
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InChIKey
XTDSCYOOKNWQST-UHFFFAOYSA-N
Physicochemical Property
logP
2.77852
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
93.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 46866382
SID: 99305404
ChEMBL ID
CHEMBL1917609
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 = 4.1 nM
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