General Information of the Compound
Compound ID
CP0398732
Compound Name
3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid
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Structure
Formula
C24H19F3N2O4
Molecular Weight
456.42
Canonical SMILES
OC(=O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)C(F)(F)F)c1
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InChI
InChI=1S/C24H19F3N2O4/c25-24(26,27)17-11-9-16(10-12-17)22(32)29-20-7-2-1-6-19(20)23(33)28-18-5-3-4-15(14-18)8-13-21(30)31/h1-7,9-12,14H,8,13H2,(H,28,33)(H,29,32)(H,30,31)
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InChIKey
XDZNFDLKOADAIR-UHFFFAOYSA-N
Physicochemical Property
logP
5.2272
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
95.5
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
33

"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: 118725347
ChEMBL ID
CHEMBL3393180
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 2300 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
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 5900 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
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 6800 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
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 6900 nM
   TI
   LI
   LO
   TS