Molecular Details
DICL_CP_0313756
- methyl 2-amino-4-(trifluoromethyl)benzoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0313756
PubChem CID
Molecular Formula
C9H8F3NO2 Molecular Weight
219.162 g/mol
Synonyms/Alias
[methyl 2-amino-4-(trifluoromethyl)benzoate; 61500-87-6; 2-AMINO-4-TRIFLUOROMETHYL-BENZOIC ACID METHYL ESTER; CHEMBL5085731; MFCD08543939; 2-amino-4-trifluoromethylbenzoic acid methyl ester; Benzoic a...
InChI Key
DZICUHOFOOPVFM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3
IUPAC Name
methyl 2-amino-4-(trifluoromethyl)benzoate
CAS Number
61500-87-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
15 15 0 0 0 0 0 0 0 0999 V2000
-5.0778 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 0.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 -0...
Experimental Data
Activity Data
Target Ion Channel
Cystic fibrosis transmembrane conductance regulator (Chloride channel)
Uniprot Accession Number
Function
Potentiator
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 3780 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
CHO cell (Chinese hamster ovary 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
2.0742
Complexity
47.1959
TPSA (Ų)
52.32
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
1