Molecular Details
DICL_CP_0382777
- 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0382777
PubChem CID
Molecular Formula
C22H45BrN2 Molecular Weight
417.52 g/mol
Synonyms/Alias
[62634-16-6; 4-Aza-1-azoniabicyclo[2.2.2]octane; 1-hexadecyl-; bromide; 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane Bromide; DTXSID50469441]
InChI Key
BVWUAKNLSMADAT-UHFFFAOYSA-M
InChI
InChI=1S/C22H45N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-20-16-23(17-21-24)18-22-24;/h2-22H2...
IUPAC Name
1-hexadecyl-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
70 70 0 0 0 0 0 0 0 0999 V2000
9.8619 -2.7671 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4786 -2.1221 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4588 -0.850...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated potassium channel subfamily C member 4
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 600 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
25
Rotatable Bonds
15
logP
2.6177
Complexity
106.4804
TPSA (Ų)
3.24
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
3