General Information of the Compound
Compound ID
CP0261714
Compound Name
3-(4-(3-((5,6-dichloro-1H-indole-2-carboxamido)methyl)phenoxy)-2-methylphenyl)propanoic acid
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Structure
Formula
C26H22Cl2N2O4
Molecular Weight
497.378
Canonical SMILES
Cc1cc(Oc2cccc(CNC(=O)c3cc4cc(Cl)c(Cl)cc4[nH]3)c2)ccc1CCC(O)=O
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InChI
InChI=1S/C26H22Cl2N2O4/c1-15-9-20(7-5-17(15)6-8-25(31)32)34-19-4-2-3-16(10-19)14-29-26(33)24-12-18-11-21(27)22(28)13-23(18)30-24/h2-5,7,9-13,30H,6,8,14H2,1H3,(H,29,33)(H,31,32)
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InChIKey
DCPNQRIWTPRDLD-UHFFFAOYSA-N
Physicochemical Property
logP
6.52262
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
91.42
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 44434359
ChEMBL ID
CHEMBL399217
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 = 1887 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4352 nM
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 = 59 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5 nM
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 = 238 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 95 nM