Molecular Details
DICL_CP_0312775
- 3-(6-chloropyridin-3-yl)-3,6-diazabicyclo[3.1.1]heptane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0312775
PubChem CID
Molecular Formula
C10H12ClN3 Molecular Weight
209.68 g/mol
Synonyms/Alias
[CHEMBL462846; BDBM50275878; 3-(6-chloropyridin-3-yl)-3;6-diazabicyclo[3.1.1]heptane]
InChI Key
FEXJEKNXTSHUSJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12ClN3/c11-10-2-1-9(4-12-10)14-5-7-3-8(6-14)13-7/h1-2,4,7-8,13H,3,5-6H2
IUPAC Name
3-(6-chloropyridin-3-yl)-3,6-diazabicyclo[3.1.1]heptane
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
26 28 0 0 0 0 0 0 0 0999 V2000
-2.7511 0.5234 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3849 -0.9300 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 -1.051...
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: 0.0048 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
4 °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
14
Rotatable Bonds
1
logP
1.2855
Complexity
56.7887
TPSA (Ų)
28.16
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
4