Molecular Details
DICL_CP_0308935
- 3-[[(2S)-azetidin-2-yl]methoxy]pyridine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308935
PubChem CID
Molecular Formula
C9H12N2O Molecular Weight
164.208 g/mol
Synonyms/Alias
[161416-98-4; A-85380; (S)-3-(AZETIDIN-2-YLMETHOXY)PYRIDINE; 3-[[(2S)-azetidin-2-yl]methoxy]pyridine; A 85380; CHEMBL59986; A85380; 3-(2-azetidinylmethoxy)pyridine; SCHEMBL676026; A-159470; GTPL5460; ...
InChI Key
XKFMBGWHHBCWCD-QMMMGPOBSA-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/t8-/m0/s1
IUPAC Name
3-[[(2S)-azetidin-2-yl]methoxy]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
-2.8545 0.4256 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 0.4358 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 0.236...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha-9
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 320 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
22 °C
Test Method
Binding assay ([125I] alpha-Bungarotoxin)
Test Species
Rattus norvegicus adrenal gland
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
(±)-[3H]epibatidine
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