General Information of the Compound
Compound ID
CP0450938
Compound Name
2-[4-[3-[4-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
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Structure
Formula
C31H35N3O5
Molecular Weight
529.637
Canonical SMILES
COc1ccc(Cn2c(CCCc3ccc(OC(C)(C)C(O)=O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc1
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InChI
InChI=1S/C31H35N3O5/c1-22-8-10-25(11-9-22)21-34-30(37)33(20-24-14-16-26(38-4)17-15-24)28(32-34)7-5-6-23-12-18-27(19-13-23)39-31(2,3)29(35)36/h8-19H,5-7,20-21H2,1-4H3,(H,35,36)
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InChIKey
YAUJWAYNDLEEDU-UHFFFAOYSA-N
Physicochemical Property
logP
4.87572
Rotatable Bonds
12
Heavy Atom Count
39
Polar Areas
95.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 137544935
ChEMBL ID
CHEMBL4861761
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 = 0.87 nM
   TI
   LI
   LO
   TS
Protein ID: PT01919, 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 = 3 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