General Information of the Compound
Compound ID
CP0160737
Compound Name
2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
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Structure
Formula
C28H31ClFNO5S
Molecular Weight
548.076
Canonical SMILES
CCCCN(c1cc(c(F)cc1C)-c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC(C)C(O)=O)c(C)c1C
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InChI
InChI=1S/C28H31ClFNO5S/c1-6-7-14-31(25-16-23(24(30)15-17(25)2)21-8-10-22(29)11-9-21)37(34,35)27-13-12-26(18(3)19(27)4)36-20(5)28(32)33/h8-13,15-16,20H,6-7,14H2,1-5H3,(H,32,33)
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InChIKey
LXSLFGKGTOSBCI-UHFFFAOYSA-N
Physicochemical Property
logP
6.91866
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
83.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 54583998
ChEMBL ID
CHEMBL1760419
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 = 3162.28 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5011.87 nM