Molecular Details
DICL_CP_0454560
- 1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0454560
PubChem CID
Molecular Formula
C48H54N3+3 Molecular Weight
672.981 g/mol
Synonyms/Alias
[CHEMBL268074; CHEMBL1182818; SCHEMBL12638041; BDBM50339935; 1-(5-{3;5-bis[5-(quinolin-1-ium-1-yl)pentyl]phenyl}pentyl)quinolin-1-ium tribromide; 1;1;1-(5;5;5-(benzene-1;3;5-triyl)tris(pentane-5;1-diy...
InChI Key
MAZBMPSWUMNOSJ-UHFFFAOYSA-N
InChI
InChI=1S/C48H54N3/c1(13-31-49-34-16-25-43-22-7-10-28-46(43)49)4-19-40-37-41(20-5-2-14-32-50-35-17-26...
IUPAC Name
1-[5-[3,5-bis(5-quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-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
105111 0 0 0 0 0 0 0 0999 V2000
-10.6824 -4.6742 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5323 -5.4606 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3295 -4.972...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha9/alpha10
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 4.8 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
51
Rotatable Bonds
18
logP
10.2477
Complexity
211.536
TPSA (Ų)
11.64
H-Bond Donors
0
H-Bond Acceptors
0
Ring Count
7