General Information of the Compound
Compound ID
CP0447734
Compound Name
2-[4-[2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid
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Structure
Formula
C29H22F7NO3S2
Molecular Weight
629.619
Canonical SMILES
Cc1nc(sc1C(Cc1c(F)cccc1C(F)(F)F)Sc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C29H22F7NO3S2/c1-15-12-19(10-11-23(15)40-14-25(38)39)41-24(13-20-21(29(34,35)36)4-3-5-22(20)30)26-16(2)37-27(42-26)17-6-8-18(9-7-17)28(31,32)33/h3-12,24H,13-14H2,1-2H3,(H,38,39)
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InChIKey
TZFKQLSFWPNBEM-UHFFFAOYSA-N
Physicochemical Property
logP
9.14314
Rotatable Bonds
9
Heavy Atom Count
42
Polar Areas
59.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
42

"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: 60166385
SID: 144114098
ChEMBL ID
CHEMBL2035058
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 > 10000 nM
   TI
   LI
   LO
   TS
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 = 1.2 nM
   TI
   LI
   LO
   TS
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 > 10000 nM
   TI
   LI
   LO
   TS