Molecular Details
DICL_CP_0318250
- [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0318250
PubChem CID
Molecular Formula
C13H18ClNO2 Molecular Weight
255.745 g/mol
Synonyms/Alias
[Alaproclate; 60719-82-6; GEA 654; [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate; GEA-654; NSC-758657; CHEMBL36591; DL-Alanine; 2-(4-chlorophenyl)-1;1-dimethylethyl ester; DTXSID5045122; ...
InChI Key
FZSPJBYOKQPKCD-UHFFFAOYSA-N
InChI
InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3
IUPAC Name
[1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate
CAS Number
60719-83-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
35 35 0 0 0 0 0 0 0 0999 V2000
-4.0198 0.6429 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 1.1153 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 0.224...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily A member 2
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 6900 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
−60 to 40 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
CL1023 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
17
Rotatable Bonds
4
logP
2.5515
Complexity
68.9764
TPSA (Ų)
52.32
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
1