General Information of the Compound
Compound ID
CP0281364
Compound Name
2-[4-[butyl-[3-(2-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
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Structure
Formula
C28H32ClNO5S
Molecular Weight
530.086
Canonical SMILES
CCCCN(c1cccc(c1C)-c1ccccc1Cl)S(=O)(=O)c1ccc(OC(C)C(O)=O)c(C)c1C
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InChI
InChI=1S/C28H32ClNO5S/c1-6-7-17-30(25-14-10-12-22(20(25)4)23-11-8-9-13-24(23)29)36(33,34)27-16-15-26(18(2)19(27)3)35-21(5)28(31)32/h8-16,21H,6-7,17H2,1-5H3,(H,31,32)
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InChIKey
WCQJVRZUTJFFBE-UHFFFAOYSA-N
Physicochemical Property
logP
6.77956
Rotatable Bonds
10
Heavy Atom Count
36
Polar Areas
83.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 54582995
ChEMBL ID
CHEMBL1760423
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: PT00909, Peroxisome proliferator-activated receptor delta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 1995.26 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1584.89 nM