Molecular Details
DICL_CP_0323319
- (1R,2R,4R)-2-[5-(2-fluoropyridin-3-yl)pyridin-3-yl]-7-methyl-7-azabicyclo[2.2.1]heptane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0323319
PubChem CID
Molecular Formula
C17H18FN3 Molecular Weight
283.35 g/mol
Synonyms/Alias
[CHEMBL476140; BDBM50263130; (+)-7-Methyl-2-exo-[3-(2-fluoropyridin-3-yl)-5-pyridinyl]-7-azabicyclo[2.2.1]heptane; (+/-)-7-Methyl-2-exo-[3-(2-fluoropyridin-3-yl)-5-pyridinyl]-7-azabicyclo[2.2.1]heptan...
InChI Key
ASRVLPPSPFUIAG-FVQBIDKESA-N
InChI
InChI=1S/C17H18FN3/c1-21-13-4-5-16(21)15(8-13)12-7-11(9-19-10-12)14-3-2-6-20-17(14)18/h2-3,6-7,9-10,...
IUPAC Name
(1R,2R,4R)-2-[5-(2-fluoropyridin-3-yl)pyridin-3-yl]-7-methyl-7-azabicyclo[2.2.1]heptane
CAS Number
1044503-70-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
39 42 0 0 0 0 0 0 0 0999 V2000
1.3067 -1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4810 -0.6355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9263 -1.036...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-6/beta-2
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 0.021 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
24 °C
Test Method
Binding assay ([3H] Epibatidine)
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
21
Rotatable Bonds
2
logP
3.2328
Complexity
79.357
TPSA (Ų)
29.02
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
4