Molecular Details
DICL_CP_0309432
- 5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyrimidine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309432
PubChem CID
Molecular Formula
C10H11N3 Molecular Weight
173.219 g/mol
Synonyms/Alias
['SCHEMBL5848632'; 'CHEMBL1789699']
InChI Key
RWBZWTJYPYJPKH-SNVBAGLBSA-N
InChI
InChI=1S/C10H11N3/c1-2-10(13-5-1)4-3-9-6-11-8-12-7-9/h6-8,10,13H,1-2,5H2/t10-/m1/s1
IUPAC Name
5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyrimidine
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
24 25 0 0 0 0 0 0 0 0999 V2000
-2.9092 0.8039 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 1.0240 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 -0.296...
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: 5770 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
0.5801
Complexity
49.9347
TPSA (Ų)
37.81
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2