Molecular Details
DICL_CP_0325037
- 3-[[(2S)-azetidin-2-yl]methoxy]-5-iodopyridine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0325037
PubChem CID
Molecular Formula
C9H11IN2O Molecular Weight
290.104 g/mol
Synonyms/Alias
[5-Iodo-A-85380; 213550-82-4; 3-((2S)-2-Azetidinylmethoxy)-5-iodo-pyridine; POX639L40H; 3-[[(2S)-azetidin-2-yl]methoxy]-5-iodopyridine; UNII-POX639L40H; CHEMBL123433; Pyridine; 3-((2S)-2-azetidinylmet...
InChI Key
RKVRGRXOYDTUEY-QMMMGPOBSA-N
InChI
InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
IUPAC Name
3-[[(2S)-azetidin-2-yl]methoxy]-5-iodopyridine
CAS Number
213550-82-4
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
2.5193 0.0454 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7376 -0.5381 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 -0.043...
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: 1400 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
13
Rotatable Bonds
3
logP
1.4269
Complexity
58.8567
TPSA (Ų)
34.15
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2