Molecular Details
DICL_CP_0309502
- 3-[(E)-2-[(3S)-pyrrolidin-3-yl]ethenyl]pyridine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309502
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
-2.1847 0.7401 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 0.9386 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 0.330...
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: 3160 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
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