Molecular Details
DICL_CP_0312756
- 3-(5-chloropyridin-3-yl)-3,6-diazabicyclo[3.1.1]heptane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0312756
PubChem CID
Molecular Formula
C10H12ClN3 Molecular Weight
209.68 g/mol
Synonyms/Alias
[CHEMBL3628495; BDBM50127648]
InChI Key
NYPLKEHGCMPSAD-UHFFFAOYSA-N
InChI
InChI=1S/C10H12ClN3/c11-7-1-10(4-12-3-7)14-5-8-2-9(6-14)13-8/h1,3-4,8-9,13H,2,5-6H2
IUPAC Name
3-(5-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
2.5735 0.0395 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 -0.8578 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 -1.286...
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: 0.0112 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