General Information of the Compound
Compound ID
CP0421055
Compound Name
2,2,2-trifluoro-N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
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Structure
Formula
C25H20F3N3O4
Molecular Weight
483.446
Canonical SMILES
CC(NC(=O)C(F)(F)F)c1nc(no1)-c1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1
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InChI
InChI=1S/C25H20F3N3O4/c1-16(29-24(32)25(26,27)28)23-30-22(31-35-23)18-7-9-20(10-8-18)34-21-13-11-19(12-14-21)33-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3,(H,29,32)
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InChIKey
CHULCTKIKFMDOO-UHFFFAOYSA-N
Physicochemical Property
logP
5.8474
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
86.48
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 155517472
ChEMBL ID
CHEMBL4444610
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 = 100 nM
   TI
   LI
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   TS
Protein ID: PT00909, Peroxisome proliferator-activated receptor delta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 150 nM
   TI
   LI
   LO
   TS