General Information of the Compound
Compound ID
CP0185199
Compound Name
(S)-3-{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-2-ethoxy-propionic acid
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Structure
Formula
C26H24Br2O4
Molecular Weight
560.282
Canonical SMILES
CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C(O)=O
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InChI
InChI=1S/C26H24Br2O4/c1-2-31-25(26(29)30)17-18-3-13-23(14-4-18)32-16-15-24(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-15,25H,2,16-17H2,1H3,(H,29,30)/t25-/m0/s1
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InChIKey
OELGWRAGKMPJIK-VWLOTQADSA-N
Physicochemical Property
logP
6.7545
Rotatable Bonds
10
Heavy Atom Count
32
Polar Areas
55.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 44321572
ChEMBL ID
CHEMBL87307
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
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 300 nM
   TI
   LI
   LO
   TS
2
EC50 = 390 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 300 nM
2 EC50 = 302 nM
Protein ID: PT00909, Peroxisome proliferator-activated receptor delta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 400 nM
   TI
   LI
   LO
   TS
2
EC50 = 540 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 400 nM
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 590 nM
   TI
   LI
   LO
   TS
2
EC50 = 900 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 891.25 nM
2 EC50 = 900 nM