Molecular Details
DICL_CP_0442446
- triethyl-[8-[4-[(E)-2-phenylethenyl]phenoxy]octyl]azanium;iodide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0442446
PubChem CID
Molecular Formula
C28H42INO Molecular Weight
535.554 g/mol
Synonyms/Alias
[CHEMBL4285772; BDBM50466608]
InChI Key
JPHZPBLJNRODIE-LTRPLHCISA-M
InChI
InChI=1S/C28H42NO.HI/c1-4-29(5-2,6-3)24-14-9-7-8-10-15-25-30-28-22-20-27(21-23-28)19-18-26-16-12-11-...
IUPAC Name
triethyl-[8-[4-[(E)-2-phenylethenyl]phenoxy]octyl]azanium;iodide
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
73 73 0 0 0 0 0 0 0 0999 V2000
-5.4768 2.2706 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4415 1.0724 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1404 -0.111...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha-9/alpha10
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 6.6 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 7.5
Holding Potential
−70 mV 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
Not specified
References
Computed Properties
Heavy Atom Count
31
Rotatable Bonds
15
logP
4.4569
Complexity
131.7594
TPSA (Ų)
9.23
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
2