Molecular Details
DICL_CP_0317657
- 2-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0317657
PubChem CID
Molecular Formula
C12H14BrN Molecular Weight
252.155 g/mol
Synonyms/Alias
[CHEMBL135684; BDBM50408547]
InChI Key
WMIXHXVCKLOTNW-UHFFFAOYSA-N
InChI
InChI=1S/C12H14BrN/c13-9-3-1-8(2-4-9)11-7-10-5-6-12(11)14-10/h1-4,10-12,14H,5-7H2
IUPAC Name
2-(4-bromophenyl)-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
14 16 0 0 0 0 0 0 0 0999 V2000
4.1712 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 1...
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: 0.045 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
14
Rotatable Bonds
1
logP
3.057
Complexity
61.4457
TPSA (Ų)
12.03
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
3