General Information of the Compound
Compound ID
CP0291848
Compound Name
2-((6-(2-(5-methyl-2-m-tolyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)-tetrahydrofuran-2-carboxylic acid
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Structure
Formula
C24H26N2O5
Molecular Weight
422.481
Canonical SMILES
Cc1oc(nc1CCOc1ccc(CC2(CCCO2)C(O)=O)cn1)-c1cccc(C)c1
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InChI
InChI=1S/C24H26N2O5/c1-16-5-3-6-19(13-16)22-26-20(17(2)31-22)9-12-29-21-8-7-18(15-25-21)14-24(23(27)28)10-4-11-30-24/h3,5-8,13,15H,4,9-12,14H2,1-2H3,(H,27,28)
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InChIKey
KBOLGLHRFVZEAM-UHFFFAOYSA-N
Physicochemical Property
logP
4.15124
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
94.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 44419809
ChEMBL ID
CHEMBL374448
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 = 134 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 277 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 = 16 nM