General Information of the Compound
Compound ID
CP0494187
Compound Name
3-[2-[({3-Methyl-1-[4-(trifluoromethyl)phenyl]butyl}-amino)carbonyl]-4-(phenoxymethyl)phenyl]propanoic acid
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Structure
Formula
C29H30F3NO4
Molecular Weight
513.556
Canonical SMILES
CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(O)=O)c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C29H30F3NO4/c1-19(2)16-26(22-10-13-23(14-11-22)29(30,31)32)33-28(36)25-17-20(8-9-21(25)12-15-27(34)35)18-37-24-6-4-3-5-7-24/h3-11,13-14,17,19,26H,12,15-16,18H2,1-2H3,(H,33,36)(H,34,35)
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InChIKey
PUGHDSORZNLDBF-UHFFFAOYSA-N
Physicochemical Property
logP
6.8188
Rotatable Bonds
11
Heavy Atom Count
37
Polar Areas
75.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
37

"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: 23017621
ChEMBL ID
CHEMBL598409
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: PT02345, Prostaglandin E2 receptor EP3 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 32 nM
   TI
   LI
   LO
   TS
2
Ki = 0.76 nM
   TI
   LI
   LO
   TS