General Information of the Compound
Compound ID
CP0485322
Compound Name
3-(4-(2-(benzyl(6-chlorobenzo[d]thiazol-2-yl)amino)ethoxy)phenyl)propanoic acid
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Structure
Formula
C25H23ClN2O3S
Molecular Weight
466.99
Canonical SMILES
OC(=O)CCc1ccc(OCCN(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1
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InChI
InChI=1S/C25H23ClN2O3S/c26-20-9-12-22-23(16-20)32-25(27-22)28(17-19-4-2-1-3-5-19)14-15-31-21-10-6-18(7-11-21)8-13-24(29)30/h1-7,9-12,16H,8,13-15,17H2,(H,29,30)
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InChIKey
PJKMLIBDKWPXDF-UHFFFAOYSA-N
Physicochemical Property
logP
6.0525
Rotatable Bonds
10
Heavy Atom Count
32
Polar Areas
62.66
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 44440931
ChEMBL ID
CHEMBL391180
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: 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 = 1360 nM
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