General Information of the Compound
Compound ID
CP0549453
Compound Name
(E)-6-[2-[[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
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Formula
C28H27NO4S
Molecular Weight
473.594
Canonical SMILES
C\C(CCC(O)=O)=C/COc1ccccc1Cc1sc(C)nc1-c1ccc(cc1)-c1ccco1
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InChI
InChI=1S/C28H27NO4S/c1-19(9-14-27(30)31)15-17-33-25-7-4-3-6-23(25)18-26-28(29-20(2)34-26)22-12-10-21(11-13-22)24-8-5-16-32-24/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,30,31)/b19-15+
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InChIKey
CCIZCOWDLAEPFD-XDJHFCHBSA-N
Physicochemical Property
logP
7.15922
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
72.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
34

"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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ChEMBL ID
CHEMBL4757859
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 = 7250 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 = 9.5 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