General Information of the Compound
Compound ID
CP0210104
Compound Name
2-(4-(3-((2,4-dimethylbenzamido)methyl)phenoxy)-2-methylphenoxy)-2-methylpropanoic acid
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Structure
Formula
C27H29NO5
Molecular Weight
447.531
Canonical SMILES
Cc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(O)=O)c(C)c3)c2)c(C)c1
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InChI
InChI=1S/C27H29NO5/c1-17-9-11-23(18(2)13-17)25(29)28-16-20-7-6-8-21(15-20)32-22-10-12-24(19(3)14-22)33-27(4,5)26(30)31/h6-15H,16H2,1-5H3,(H,28,29)(H,30,31)
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InChIKey
FGPOTUPYQZSXAV-UHFFFAOYSA-N
Physicochemical Property
logP
5.57616
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
84.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 44434345
ChEMBL ID
CHEMBL393939
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 = 1042 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1749 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 = 286 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4 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 = 25 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7 nM