Molecular Details
DICL_CP_0308853
- (E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308853
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
3.8420 0.1205 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 1.0273 0.7335 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 1.145...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-4/beta-2
Uniprot Accession Number
Function
Agonist
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 25 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
22 °C
Test Method
Binding assay (epibatidine)
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