Molecular Details
DICL_CP_0315754
- 2-(4-chlorophenyl)-7-ethyl-7-azabicyclo[2.2.1]heptane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0315754
PubChem CID
Molecular Formula
C14H18ClN Molecular Weight
235.758 g/mol
Synonyms/Alias
[CHEMBL335204; BDBM50408546]
InChI Key
BYKWZRJIQJVYGD-UHFFFAOYSA-N
InChI
InChI=1S/C14H18ClN/c1-2-16-12-7-8-14(16)13(9-12)10-3-5-11(15)6-4-10/h3-6,12-14H,2,7-9H2,1H3
IUPAC Name
2-(4-chlorophenyl)-7-ethyl-7-azabicyclo[2.2.1]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
16 18 0 0 0 0 0 0 0 0999 V2000
0.6506 -2.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 -1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 -0...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha-9
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
Kd: 13 nM
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
25 °C
Test Method
Binding assay ([3H] Epibatidine)
Test Species
Rattus norvegicus Brain
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
16
Rotatable Bonds
2
logP
3.6802
Complexity
68
TPSA (Ų)
3.24
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
3