Molecular Details
DICL_CP_0456007
- 3-phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium;tetrabromide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0456007
PubChem CID
Molecular Formula
C70H62Br4N4 Molecular Weight
1278.91 g/mol
Synonyms/Alias
[CHEMBL451442]
InChI Key
XLEVROFVYYLGSF-UHFFFAOYSA-J
InChI
InChI=1S/C70H62N4.4BrH/c1-9-29-59(30-10-1)67-41-25-49-71(55-67)45-21-5-17-37-63-53-65(39-19-7-23-47-...
IUPAC Name
3-phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium;tetrabromide
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
140144 0 0 0 0 0 0 0 0999 V2000
-12.0271 -10.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2032 -9.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9851 -7.945...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha9/alpha10
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 0.51 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
Room Temperature
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
78
Rotatable Bonds
16
logP
0.8482
Complexity
299.182
TPSA (Ų)
15.52
H-Bond Donors
0
H-Bond Acceptors
0
Ring Count
9