Molecular Details
DICL_CP_0310750
- 2-pyrimidin-5-yl-1-azabicyclo[2.2.2]octane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310750
PubChem CID
Molecular Formula
C11H15N3 Molecular Weight
189.262 g/mol
Synonyms/Alias
[CHEMBL1789756; BDBM50346177; 2-(pyrimidin-5-yl)quinuclidine bis(2;2;2-trifluoroacetate)]
InChI Key
OVLSQYYQFHPTDY-UHFFFAOYSA-N
InChI
InChI=1S/C11H15N3/c1-3-14-4-2-9(1)5-11(14)10-6-12-8-13-7-10/h6-9,11H,1-5H2
IUPAC Name
2-pyrimidin-5-yl-1-azabicyclo[2.2.2]octane
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
29 31 0 0 0 0 0 0 0 0999 V2000
-1.8026 0.0683 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9161 -1.1645 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -1.203...
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: 1100 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
14
Rotatable Bonds
1
logP
1.6334
Complexity
53.687
TPSA (Ų)
29.02
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
4