Molecular Details
DICL_CP_0310969
- 2-(4-fluorophenyl)-7-azabicyclo[2.2.1]heptane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310969
PubChem CID
Molecular Formula
C12H14FN Molecular Weight
191.249 g/mol
Synonyms/Alias
[CHEMBL336118; SCHEMBL9240718; BDBM50408543]
InChI Key
GXRHSMGIBFOLIQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H14FN/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-fluorophenyl)-7-azabicyclo[2.2.1]heptane
CAS Number
1956322-60-3
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: 0.037 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
2.4336
Complexity
53.7037
TPSA (Ų)
12.03
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
3