General Information of the Compound
Compound ID
CP0468295
Compound Name
4-Isocyanato-benzoic acid 2-((2,4-bis-trifluoromethyl-benzyl)-{3-[3-(1-carboxy-1-methyl-ethoxy)-phenyl]-propyl}-amino)-ethyl ester
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Structure
Formula
C32H30F6N2O6
Molecular Weight
652.588
Canonical SMILES
CC(C)(Oc1cccc(CCCN(CCOC(=O)c2ccc(cc2)N=C=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c1)C(O)=O
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InChI
InChI=1S/C32H30F6N2O6/c1-30(2,29(43)44)46-26-7-3-5-21(17-26)6-4-14-40(15-16-45-28(42)22-9-12-25(13-10-22)39-20-41)19-23-8-11-24(31(33,34)35)18-27(23)32(36,37)38/h3,5,7-13,17-18H,4,6,14-16,19H2,1-2H3,(H,43,44)
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InChIKey
JUVSFLKQLLWIKQ-UHFFFAOYSA-N
Physicochemical Property
logP
7.2253
Rotatable Bonds
14
Heavy Atom Count
46
Polar Areas
105.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
46

"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: 44331685
ChEMBL ID
CHEMBL318696
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 = 230 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 = 160 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 = 0.5 nM
   TI
   LI
   LO
   TS