Molecular Details
DICL_CP_0309501
- 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309501
PubChem CID
Molecular Formula
C11H14N2 Molecular Weight
174.247 g/mol
Synonyms/Alias
[CHEMBL1789711; BDBM50346174; (S)-3-(2-(pyrrolidin-3-yl)vinyl)pyridine bis(2;2;2-trifluoroacetate)]
InChI Key
PSBNIEMSZQGKQW-PGLGOXFNSA-N
InChI
InChI=1S/C11H14N2/c1-2-10(8-12-6-1)3-4-11-5-7-13-9-11/h1-4,6,8,11,13H,5,7,9H2/b4-3+/t11-/m1/s1
IUPAC Name
3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine
CAS Number
1628314-29-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
27 28 0 0 0 0 0 0 0 0999 V2000
-2.7038 -1.0624 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9845 -0.3807 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 0.842...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-3/beta-4
Uniprot Accession Number
Function
Agonist
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
EC50: 16000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay ([125I] alpha-Conotoxin MII)
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
13
Rotatable Bonds
2
logP
1.7043
Complexity
54.2477
TPSA (Ų)
24.92
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
2