Molecular Details
DICL_CP_0309070
- 3-methyl-5-(1-methylpyrrolidin-2-yl)-1,2-oxazole
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309070
PubChem CID
Molecular Formula
C9H14N2O Molecular Weight
166.224 g/mol
Synonyms/Alias
[243119-20-2; (R)-ABT-418; CHEMBL188981; SCHEMBL2911067; ILLGYRJAYAAAEW-UHFFFAOYSA-N; BDBM50171341; DB-287733; methyl-5-(1-methyl-2-pyrrolidinyl) isoxazole; 3-Methyl-5-(1-methylpyrrolidin-2-yl)isoxazo...
InChI Key
ILLGYRJAYAAAEW-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3
IUPAC Name
3-methyl-5-(1-methylpyrrolidin-2-yl)-1,2-oxazole
CAS Number
147402-53-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
26 27 0 0 0 0 0 0 0 0999 V2000
4.1356 0.2598 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7954 0.6012 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5931 1.509...
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: 803 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
12
Rotatable Bonds
1
logP
1.7497
Complexity
45.845
TPSA (Ų)
29.27
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
2