General Information of the Compound
Compound ID
CP0035141
Compound Name
3-(2-methyl-4-(3-((2-methyl-4-(trifluoromethyl)benzamido)methyl)phenoxy)phenyl)propanoic acid
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Structure
Formula
C26H24F3NO4
Molecular Weight
471.475
Canonical SMILES
Cc1cc(Oc2cccc(CNC(=O)c3ccc(cc3C)C(F)(F)F)c2)ccc1CCC(O)=O
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InChI
InChI=1S/C26H24F3NO4/c1-16-13-22(9-6-19(16)7-11-24(31)32)34-21-5-3-4-18(14-21)15-30-25(33)23-10-8-20(12-17(23)2)26(27,28)29/h3-6,8-10,12-14H,7,11,15H2,1-2H3,(H,30,33)(H,31,32)
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InChIKey
SWUZQDVMRRMTCS-UHFFFAOYSA-N
Physicochemical Property
logP
6.06174
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
75.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 11328910
SID: 16418986
ChEMBL ID
CHEMBL237730
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: PT00910, Peroxisome proliferator-activated receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 2888 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 10000 nM
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 = 33 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5 nM
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 345 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 126 nM