Molecular Details
DICL_CP_0316259
- 2-(2,6-dimethylanilino)benzoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316259
PubChem CID
Molecular Formula
C15H14NO2- Molecular Weight
240.282 g/mol
Synonyms/Alias
[BDBM525272; US11173137; Compound AK2-289C]
InChI Key
ZKYWDEUSHBRHBI-UHFFFAOYSA-M
InChI
InChI=1S/C15H15NO2/c1-10-6-5-7-11(2)14(10)16-13-9-4-3-8-12(13)15(17)18/h3-9,16H,1-2H3,(H,17,18)/p-1
IUPAC Name
2-(2,6-dimethylanilino)benzoate
CAS Number
23592-65-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
32 33 0 0 0 0 0 0 0 0999 V2000
-1.3965 2.8186 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 1.4349 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 0.433...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated chloride channel CLC-2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: >23000 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
−100 to 20 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
K210, K400, Q399, I118
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
3
logP
2.4105
Complexity
69.9712
TPSA (Ų)
52.16
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2