Molecular Details
DICL_CP_0308389
- trimethyl-[2-(methylcarbamoyloxy)ethyl]azanium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308389
PubChem CID
Molecular Formula
C7H17N2O2+ Molecular Weight
161.225 g/mol
Synonyms/Alias
[N-methylcarbamylcholine; Methylcarbamylcholine; 14721-69-8; NMCC; Lopac-M-140; trimethyl-[2-(methylcarbamoyloxy)ethyl]azanium; Lopac0_000873; SCHEMBL155237; CHEMBL1472561; DTXSID2048450; BDBM82546; C...
InChI Key
YAUZNKLMKRQDAM-UHFFFAOYSA-O
InChI
InChI=1S/C7H16N2O2/c1-8-7(10)11-6-5-9(2,3)4/h5-6H2,1-4H3/p+1
IUPAC Name
trimethyl-[2-(methylcarbamoyloxy)ethyl]azanium
CAS Number
14721-69-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
28 27 0 0 0 0 0 0 0 0999 V2000
4.8195 0.1574 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8297 0.4959 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 -0.108...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-5
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 969 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay ([3H] epibatidine)
Test Species
SH-EP1 cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
11
Rotatable Bonds
3
logP
0.0486
Complexity
43.3071
TPSA (Ų)
38.33
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
0