Molecular Details
DICL_CP_0309380
- 3-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309380
PubChem CID
Molecular Formula
C11H12N2 Molecular Weight
172.231 g/mol
Synonyms/Alias
['SCHEMBL5849240'; 'CHEMBL1789727']
InChI Key
YOOCTKCKTOXZCT-LLVKDONJSA-N
InChI
InChI=1S/C11H12N2/c1-3-10(9-12-7-1)5-6-11-4-2-8-13-11/h1,3,7,9,11,13H,2,4,8H2/t11-/m1/s1
IUPAC Name
3-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
25 26 0 0 0 0 0 0 0 0999 V2000
-3.1893 0.3699 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 0.6506 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4125 -0.563...
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: 733 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
0
logP
1.1851
Complexity
52.1397
TPSA (Ų)
24.92
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
2