General Information of the Compound
Compound ID
CP0465141
Compound Name
N-[1-[3-[4-(4-ethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
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Structure
Formula
C20H21N3O4
Molecular Weight
367.405
Canonical SMILES
CCOc1ccc(Oc2ccc(cc2)-c2noc(n2)C(C)NC(C)=O)cc1
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InChI
InChI=1S/C20H21N3O4/c1-4-25-16-9-11-18(12-10-16)26-17-7-5-15(6-8-17)19-22-20(27-23-19)13(2)21-14(3)24/h5-13H,4H2,1-3H3,(H,21,24)
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InChIKey
YSFYOQBZOGUUIX-UHFFFAOYSA-N
Physicochemical Property
logP
4.1247
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
86.48
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 134139597
ChEMBL ID
CHEMBL3920527
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: PT01119, Acetyl-CoA carboxylase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 420 nM
   TI
   LI
   LO
   TS
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 = 330 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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 370 nM
   TI
   LI
   LO
   TS