Molecular Details
DICL_CP_0404069
- 1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]-3,4-dimethylpyridin-1-ium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0404069
PubChem CID
Molecular Formula
C32H38N2+2 Molecular Weight
450.67 g/mol
Synonyms/Alias
[CHEMBL599735; SCHEMBL4398944; CHEMBL1198261; BDBM50339934; 1;1-(3;3-(biphenyl-4;4-diyl)bis(propane-3;1-diyl))bis(3;4-dimethylpyridinium)bromide]
InChI Key
AKEWRXXBJJCYIL-UHFFFAOYSA-N
InChI
InChI=1S/C32H38N2/c1-25-17-21-33(23-27(25)3)19-5-7-29-9-13-31(14-10-29)32-15-11-30(12-16-32)8-6-20-3...
IUPAC Name
1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]-3,4-dimethylpyridin-1-ium
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
72 75 0 0 0 0 0 0 0 0999 V2000
-8.7088 3.4811 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0447 2.1401 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7764 1.001...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha9/alpha10
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 4.2 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not mention mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
treatment of neuropathic and tonic inflammatory pain
References
Computed Properties
Heavy Atom Count
34
Rotatable Bonds
9
logP
6.4279
Complexity
140.742
TPSA (Ų)
7.76
H-Bond Donors
0
H-Bond Acceptors
0
Ring Count
4