General Information of the Compound
Compound ID
CP0410222
Compound Name
2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-6-phenylhexyl]sulfanylphenoxy]acetic acid
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Structure
Formula
C32H32F3NO3S2
Molecular Weight
599.74
Canonical SMILES
Cc1nc(sc1C(CCCCCc1ccccc1)Sc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C32H32F3NO3S2/c1-21-19-26(17-18-27(21)39-20-29(37)38)40-28(12-8-4-7-11-23-9-5-3-6-10-23)30-22(2)36-31(41-30)24-13-15-25(16-14-24)32(33,34)35/h3,5-6,9-10,13-19,28H,4,7-8,11-12,20H2,1-2H3,(H,37,38)
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InChIKey
VDVOIWGYBZKFKO-UHFFFAOYSA-N
Physicochemical Property
logP
9.54564
Rotatable Bonds
13
Heavy Atom Count
41
Polar Areas
59.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
41

"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: 60166383
SID: 144114096
ChEMBL ID
CHEMBL2037581
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 = 11.4 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