Molecular Details
DICL_CP_0351015
- 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0351015
PubChem CID
Molecular Formula
C18H37BrN2 Molecular Weight
361.412 g/mol
Synonyms/Alias
[50938-57-3; 4-Aza-1-azoniabicyclo[2.2.2]octane; 1-dodecyl-; bromide; 1-DODECYL-1;4-DIAZABICYCLO[2.2.2]OCTAN-1-IUM BROMIDE; DTXSID40511867; 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide]
InChI Key
BXUXSYUFVQOCNP-UHFFFAOYSA-M
InChI
InChI=1S/C18H37N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-19(13-17-20)14-18-20;/h2-18H2,1H3;1H/q+1;...
IUPAC Name
1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide
CAS Number
62634-16-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
21 21 0 0 0 0 0 0 0 0999 V2000
-11.0213 -0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7790 0.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4298 -0...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated potassium channel subfamily C member 4
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 34200 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
−80 mV mV
Temperature
22–25 °C
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
21
Rotatable Bonds
11
logP
1.0573
Complexity
88.0124
TPSA (Ų)
3.24
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
3