Molecular Details
DICL_CP_0319079
- 2-(2-chloro-3-methylanilino)benzoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0319079
PubChem CID
Molecular Formula
C14H11ClNO2- Molecular Weight
260.7 g/mol
Synonyms/Alias
[BDBM525257; US11173137; Compound AK2-200C]
InChI Key
QKZZIASWVHXBTL-UHFFFAOYSA-M
InChI
InChI=1S/C14H12ClNO2/c1-9-5-4-8-12(13(9)15)16-11-7-3-2-6-10(11)14(17)18/h2-8,16H,1H3,(H,17,18)/p-1
IUPAC Name
2-(2-chloro-3-methylanilino)benzoate
CAS Number
6385-02-0
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
4.4580 1.2337 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9586 1.3087 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1805 0.136...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated chloride channel CLC-2
Uniprot Accession Number
Function
Inactive
Species
Homo sapiens (Human)
IC50
IC50: >120000 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
2.7555
Complexity
70.2442
TPSA (Ų)
52.16
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2