Molecular Details
DICL_CP_0314208
- methyl 2-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314208
PubChem CID
Molecular Formula
C8H5F4NO2 Molecular Weight
223.125 g/mol
Synonyms/Alias
[methyl 2-fluoro-6-(trifluoromethyl)nicotinate; 1227564-01-3; methyl 2-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate; 3-Pyridinecarboxylic acid; 2-fluoro-6-(trifluoromethyl)-; methyl ester; DTXSID4...
InChI Key
SOULLKAIHWLQIH-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F4NO2/c1-15-7(14)4-2-3-5(8(10,11)12)13-6(4)9/h2-3H,1H3
IUPAC Name
methyl 2-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate
CAS Number
1227593-76-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
20 20 0 0 0 0 0 0 0 0999 V2000
4.0998 0.4142 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6798 0.4972 0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8691 -0.542...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 10 subunit alpha
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 50 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.3
Holding Potential
−80 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
15
Rotatable Bonds
1
logP
2.0261
Complexity
40.5365
TPSA (Ų)
39.19
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
1