Molecular Details
DICL_CP_0323333
- (1R,2R,4R)-2-[5-(6-fluoropyridin-2-yl)pyridin-3-yl]-7-methyl-7-azabicyclo[2.2.1]heptane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0323333
PubChem CID
Molecular Formula
C17H18FN3 Molecular Weight
283.35 g/mol
Synonyms/Alias
[CHEMBL478447; BDBM50263131; (+)-7-Methyl-2-exo-[3-(6-fluoropyridin-2-yl)-5-pyridinyl]-7-azabicyclo[2.2.1]heptane; (-)-7-Methyl-2-exo-[3-(6-fluoropyridin-2-yl)-5-pyridinyl]-7-azabicyclo[2.2.1]heptane]
InChI Key
JGOKWXDQJRLPLM-IIAWOOMASA-N
InChI
InChI=1S/C17H18FN3/c1-21-13-5-6-16(21)14(8-13)11-7-12(10-19-9-11)15-3-2-4-17(18)20-15/h2-4,7,9-10,13...
IUPAC Name
(1R,2R,4R)-2-[5-(6-fluoropyridin-2-yl)pyridin-3-yl]-7-methyl-7-azabicyclo[2.2.1]heptane
CAS Number
1044503-86-7
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
1.3811 -1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 -0.6047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9998 -1.003...
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: 0.95 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