Molecular Details
DICL_CP_0335989
- triethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0335989
PubChem CID
Molecular Formula
C22H30NO+ Molecular Weight
324.488 g/mol
Synonyms/Alias
[STILONIUM; 778527-06-3; UNII-4L5V8Z34JM; MG 624; 4L5V8Z34JM; CHEMBL191491; triethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium; Ethanaminium; NNN-triethyl-2-(4-(2-phenylethenyl)phenoxy)-; M.G.-...
InChI Key
YIMFXBPXUPTIEJ-OUKQBFOZSA-N
InChI
InChI=1S/C22H30NO/c1-4-23(5-2,6-3)18-19-24-22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20/h7-17H,4-6,1...
IUPAC Name
triethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium
CAS Number
77257-42-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
54 55 0 0 0 0 0 0 0 0999 V2000
-2.8276 1.5001 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7251 0.2486 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5004 -0.099...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha-9/alpha10
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 10 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
24
Rotatable Bonds
9
logP
5.1123
Complexity
104.0574
TPSA (Ų)
9.23
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
2