General Information of the Compound
Compound ID
CP0281363
Compound Name
2-[4-[butyl-[3-(4-chlorophenyl)-4-fluorophenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
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Structure
Formula
C27H29ClFNO5S
Molecular Weight
534.049
Canonical SMILES
CCCCN(c1ccc(F)c(c1)-c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC(C)C(O)=O)c(C)c1C
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InChI
InChI=1S/C27H29ClFNO5S/c1-5-6-15-30(22-11-12-24(29)23(16-22)20-7-9-21(28)10-8-20)36(33,34)26-14-13-25(17(2)18(26)3)35-19(4)27(31)32/h7-14,16,19H,5-6,15H2,1-4H3,(H,31,32)
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InChIKey
XLKHHIOJLZGOJN-UHFFFAOYSA-N
Physicochemical Property
logP
6.61024
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: 54585902
ChEMBL ID
CHEMBL1760414
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 = 39.81 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 199.53 nM