General Information of the Compound
Compound ID
CP0435129
Compound Name
2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid
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Structure
Formula
C21H18ClF3N2O4S2
Molecular Weight
518.966
Canonical SMILES
Cc1cc(SCc2nc(ns2)-c2ccc(OC(F)(F)F)c(Cl)c2)ccc1OC(C)(C)C(O)=O
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InChI
InChI=1S/C21H18ClF3N2O4S2/c1-11-8-13(5-7-15(11)30-20(2,3)19(28)29)32-10-17-26-18(27-33-17)12-4-6-16(14(22)9-12)31-21(23,24)25/h4-9H,10H2,1-3H3,(H,28,29)
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InChIKey
VNWJWKPLAODHNH-UHFFFAOYSA-N
Physicochemical Property
logP
6.59982
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
81.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 11214539
SID: 16297071
ChEMBL ID
CHEMBL259055
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)  1
1
EC50 = 28 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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 3 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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 3000 nM
   TI
   LI
   LO
   TS