Molecular Details
DICL_CP_0322820
- 2-[3-(trifluoromethyl)anilino]benzoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0322820
PubChem CID
Molecular Formula
C14H10F3NO2 Molecular Weight
281.233 g/mol
Synonyms/Alias
[flufenamic acid; 530-78-9; Arlef; Fluphenamic acid; Nichisedan; Achless; 2-((3-(Trifluoromethyl)phenyl)amino)benzoic acid; N-(3-Trifluoromethylphenyl)anthranilic acid; Flufacid; Fullsafe; Lanceat; Pa...
InChI Key
LPEPZBJOKDYZAD-UHFFFAOYSA-N
InChI
InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
IUPAC Name
2-[3-(trifluoromethyl)anilino]benzoic acid
CAS Number
530-78-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
30 31 0 0 0 0 0 0 0 0999 V2000
-3.9671 -1.4493 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 -1.7405 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 -1.024...
Experimental Data
Activity Data
Target Ion Channel
Connexin 43
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
pIC50: 4.40
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
−10 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
HeLa cell
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
F84, F165, and F169 are highly common residues often found at the exact docking site of these compounds
Disease Information
Related Disease
treatment of cardiac arrhythmias and other dysfunctions
References
Computed Properties
Heavy Atom Count
20
Rotatable Bonds
3
logP
4.1472
Complexity
68.128
TPSA (Ų)
49.33
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
2