General Information of the Compound
Compound ID
CP0254359
Compound Name
2-((6-(2-(2-(4-methoxyphenyl)-5-methyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)-tetrahydrofuran-2-carboxylic acid
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Structure
Formula
C24H26N2O6
Molecular Weight
438.48
Canonical SMILES
COc1ccc(cc1)-c1nc(CCOc2ccc(CC3(CCCO3)C(O)=O)cn2)c(C)o1
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InChI
InChI=1S/C24H26N2O6/c1-16-20(26-22(32-16)18-5-7-19(29-2)8-6-18)10-13-30-21-9-4-17(15-25-21)14-24(23(27)28)11-3-12-31-24/h4-9,15H,3,10-14H2,1-2H3,(H,27,28)
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InChIKey
HEIQVRRGXSCNIH-UHFFFAOYSA-N
Physicochemical Property
logP
3.85142
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
103.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 44419760
ChEMBL ID
CHEMBL221649
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
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 486 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 65 nM
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 17 nM