Molecular Details
DICL_CP_0310604
- 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310604
PubChem CID
Molecular Formula
C12H16N2 Molecular Weight
188.274 g/mol
Synonyms/Alias
[91556-75-1; RJR-2429; 2-pyridin-3-yl-1-azabicyclo[2.2.2]octane; 2-(3-Pyridyl)-1;4-ethanopiperidine; RJR-2429 2HCL; CHEMBL105374; TC-2429; 2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane; RJR 2429 (hydrochl...
InChI Key
YJYPZLAZNIGNRP-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2
IUPAC Name
2-pyridin-3-yl-1-azabicyclo[2.2.2]octane
CAS Number
91556-75-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
30 32 0 0 0 0 0 0 0 0999 V2000
-1.7234 1.4892 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 0.8214 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4454 -0.591...
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: 1.75 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
14
Rotatable Bonds
1
logP
2.2384
Complexity
55.892
TPSA (Ų)
16.13
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
4