Molecular Details
DICL_CP_0310455
- 3-ethynyl-5-(1-methylpyrrolidin-2-yl)pyridine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310455
PubChem CID
Molecular Formula
C12H14N2 Molecular Weight
186.258 g/mol
Synonyms/Alias
[3-ethynyl-5-(1-methylpyrrolidin-2-yl)pyridine; 179120-51-5; 3-ethynyl-5-(1-methyl-2-pyrrolidinyl)pyridine; CHEMBL111580; 5-Ethynyl-3-(1-methyl-2-pyrrolidinyl)pyridine; SCHEMBL1155706; BDBM86544; CHEB...
InChI Key
NUPUDYKEEJNZRG-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3
IUPAC Name
3-ethynyl-5-(1-methylpyrrolidin-2-yl)pyridine
CAS Number
179120-92-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
28 29 0 0 0 0 0 0 0 0999 V2000
-1.3886 0.7229 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 0.0052 -1.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 -0.981...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-5
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 991 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay ([3H] epibatidine)
Test Species
SH-EP1 cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
14
Rotatable Bonds
1
logP
1.8296
Complexity
56.777
TPSA (Ų)
16.13
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
2