Molecular Details
DICL_CP_0308975
- 3-(azetidin-2-ylmethoxy)pyridine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308975
PubChem CID
Molecular Formula
C9H12N2O Molecular Weight
164.208 g/mol
Synonyms/Alias
[CHEMBL190589; 3-(2-azetidinylmethoxy)pyridine; 3-(azetidin-2-ylmethoxy)pyridine; SCHEMBL401138; 3-(Azetidin-2-ylmethoxy)-pyridine; BDBM50171347]
InChI Key
XKFMBGWHHBCWCD-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2
IUPAC Name
3-(azetidin-2-ylmethoxy)pyridine
CAS Number
198283-73-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
24 25 0 0 0 0 0 0 0 0999 V2000
-2.3761 -0.6732 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4634 0.3490 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 1.468...
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: 8.71 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
12
Rotatable Bonds
3
logP
0.8223
Complexity
46.1397
TPSA (Ų)
34.15
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2