General Information of the Compound
Compound ID
CP0504258
Compound Name
2-(methoxycarbonyl(3-((2-m-tolyloxazol-4-yl)methoxy)benzyl)amino)acetic acid
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Structure
Formula
C22H22N2O6
Molecular Weight
410.426
Canonical SMILES
COC(=O)N(CC(O)=O)Cc1cccc(OCc2coc(n2)-c2cccc(C)c2)c1
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InChI
InChI=1S/C22H22N2O6/c1-15-5-3-7-17(9-15)21-23-18(14-30-21)13-29-19-8-4-6-16(10-19)11-24(12-20(25)26)22(27)28-2/h3-10,14H,11-13H2,1-2H3,(H,25,26)
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InChIKey
LJUHDJQDGZIULU-UHFFFAOYSA-N
Physicochemical Property
logP
3.88202
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
102.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 46888968
ChEMBL ID
CHEMBL1087582
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 = 451 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 > 25000 nM
   TI
   LI
   LO
   TS