Molecular Details
DICL_CP_0323000
- 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0323000
PubChem CID
Molecular Formula
C13H9F3N2O2 Molecular Weight
282.221 g/mol
Synonyms/Alias
[niflumic acid; 4394-00-7; Landruma; Nifluril; Forenol; Nifluminic acid; 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid; Niflugel; Acido niflumico; Acide niflumique; UP 83; Acide niflu...
InChI Key
JZFPYUNJRRFVQU-UHFFFAOYSA-N
InChI
InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,2...
IUPAC Name
2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CAS Number
4394-00-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
29 30 0 0 0 0 0 0 0 0999 V2000
2.3752 1.1570 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4859 0.9735 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 0.260...
Experimental Data
Activity Data
Target Ion Channel
Volume-regulated anion channel (VRAC)/LRRC8
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 55200 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 7.4
Holding Potential
−50 mV mV
Temperature
Not mention
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
20
Rotatable Bonds
3
logP
3.5422
Complexity
65.923
TPSA (Ų)
62.22
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
2