Molecular Details
DICL_CP_0455189
- 1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-1-ium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0455189
PubChem CID
Molecular Formula
C54H48N3+3 Molecular Weight
738.999 g/mol
Synonyms/Alias
[CHEMBL238979; CHEMBL1182445; SCHEMBL12637977; BDBM50339932; 1;1;1-(5;5;5-(benzene-1;3;5-triyl)tris(pent-4-yne-5;1-diyl))tris(3-phenylpyridinium)bromide; 1-(5-{3;5-bis[5-(3-phenylpyridin-1-ium-1-yl)pe...
InChI Key
GNYBGWMBQKXKSR-UHFFFAOYSA-N
InChI
InChI=1S/C54H48N3/c1-10-25-49(26-11-1)52-31-19-37-55(43-52)34-16-4-7-22-46-40-47(23-8-5-17-35-56-38-...
IUPAC Name
1-[5-[3,5-bis[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-phenylpyridin-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
-11.9880 -5.3578 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9696 -4.6037 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7815 -4.361...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha9/alpha10
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 670 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
57
Rotatable Bonds
12
logP
10.0458
Complexity
230.997
TPSA (Ų)
11.64
H-Bond Donors
0
H-Bond Acceptors
0
Ring Count
7