Molecular Details
DICL_CP_0308857
- (E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308857
PubChem CID
Molecular Formula
C10H14N2 Molecular Weight
162.236 g/mol
Synonyms/Alias
[Rivanicline; Metanicotine; 15585-43-0; RJR-2403; Trans-metanicotine; 538-79-4; (E)-Metanicotine; Rivanicline [INN]; (E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine; (3E)-N-methyl-4-(3-pyridinyl)-3-buten-...
InChI Key
JUOSGGQXEBBCJB-GORDUTHDSA-N
InChI
InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+
IUPAC Name
(E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine
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
26 26 0 0 0 0 0 0 0 0999 V2000
-4.4855 0.5527 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7178 -0.4362 -0.1831 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 0.035...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-7
Uniprot Accession Number
Function
Agonist
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: >10000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay ([125I] alpha-Bungarotoxin)
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
12
Rotatable Bonds
4
logP
1.7043
Complexity
51.8147
TPSA (Ų)
24.92
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
1