General Information of the Compound
Compound ID
CP0452274
Compound Name
4'-((3-(methylthio)-5-(2-phenylbutanamido)-2-propyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
    Show/Hide
Structure
Formula
C36H36N2O3S
Molecular Weight
576.762
Canonical SMILES
CCCc1c(SC)c2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O
    Show/Hide
InChI
InChI=1S/C36H36N2O3S/c1-4-11-33-34(42-3)31-22-27(37-35(39)28(5-2)25-12-7-6-8-13-25)20-21-32(31)38(33)23-24-16-18-26(19-17-24)29-14-9-10-15-30(29)36(40)41/h6-10,12-22,28H,4-5,11,23H2,1-3H3,(H,37,39)(H,40,41)
    Show/Hide
InChIKey
YWRCLPWCJQIOPK-UHFFFAOYSA-N
Physicochemical Property
logP
8.8615
Rotatable Bonds
11
Heavy Atom Count
42
Polar Areas
71.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
42

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 46233071
ChEMBL ID
CHEMBL590983
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 > 10000 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 = 3 nM
   TI
   LI
   LO
   TS