General Information of the Compound
Compound ID
CP0169972
Compound Name
2-[4-[butyl-[2-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
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Structure
Formula
C28H29ClF3NO6S
Molecular Weight
600.055
Canonical SMILES
CCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(O)=O)c(C)c1C
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InChI
InChI=1S/C28H29ClF3NO6S/c1-5-6-16-33(40(36,37)25-15-14-24(17(2)18(25)3)38-19(4)27(34)35)23-9-7-8-22(26(23)29)20-10-12-21(13-11-20)39-28(30,31)32/h7-15,19H,5-6,16H2,1-4H3,(H,34,35)
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InChIKey
CFDMYSOWNDTWLE-UHFFFAOYSA-N
Physicochemical Property
logP
7.36974
Rotatable Bonds
11
Heavy Atom Count
40
Polar Areas
93.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
40

"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: 52918120
SID: 123054446
ChEMBL ID
CHEMBL1760005
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 = 2.512 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 15.85 nM