General Information of the Compound
Compound ID
CP0390776
Compound Name
2-[3-[2-[5-Isopropyl-2-[2-(trifluoromethyl)phenyl]-4-oxazolyl]ethyl]-1,2-benzisoxazol-6-yloxy]-2-methylpropionic acid
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Structure
Formula
C26H25F3N2O5
Molecular Weight
502.489
Canonical SMILES
CC(C)c1oc(nc1CCc1noc2cc(OC(C)(C)C(O)=O)ccc12)-c1ccccc1C(F)(F)F
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InChI
InChI=1S/C26H25F3N2O5/c1-14(2)22-20(30-23(34-22)16-7-5-6-8-18(16)26(27,28)29)12-11-19-17-10-9-15(13-21(17)36-31-19)35-25(3,4)24(32)33/h5-10,13-14H,11-12H2,1-4H3,(H,32,33)
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InChIKey
IDNSLIKPYBSESI-UHFFFAOYSA-N
Physicochemical Property
logP
6.6522
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
98.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 54585710
ChEMBL ID
CHEMBL1778834
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 > 10000 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 > 10000 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