General Information of the Compound
Compound ID
CP0381647
Compound Name
3-[2,6-difluoro-4-(2-phenylethynyl)phenyl]propanoic acid
    Show/Hide
Structure
Formula
C17H12F2O2
Molecular Weight
286.277
Canonical SMILES
OC(=O)CCc1c(F)cc(cc1F)C#Cc1ccccc1
    Show/Hide
InChI
InChI=1S/C17H12F2O2/c18-15-10-13(7-6-12-4-2-1-3-5-12)11-16(19)14(15)8-9-17(20)21/h1-5,10-11H,8-9H2,(H,20,21)
    Show/Hide
InChIKey
GCUNZQYBKOEQAC-UHFFFAOYSA-N
Physicochemical Property
logP
3.3818
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
21

"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: 66562389
SID: 152193115
ChEMBL ID
CHEMBL2386360
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: PT02793, Free fatty acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
EC50 = 141.25 nM
   TI
   LI
   LO
   TS
Protein ID: PT04427, Free fatty acid receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 8317.64 nM
   TI
   LI
   LO
   TS