Molecular Details
DICL_CP_0320340
- 3-[5-(4-fluorophenyl)pyridin-3-yl]-3,6-diazabicyclo[3.1.1]heptane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0320340
PubChem CID
Molecular Formula
C16H16FN3 Molecular Weight
269.323 g/mol
Synonyms/Alias
[CHEMBL3628499; BDBM50127658]
InChI Key
OHKBIDDJISYEHL-UHFFFAOYSA-N
InChI
InChI=1S/C16H16FN3/c17-13-3-1-11(2-4-13)12-5-16(8-18-7-12)20-9-14-6-15(10-20)19-14/h1-5,7-8,14-15,19...
IUPAC Name
3-[5-(4-fluorophenyl)pyridin-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
36 39 0 0 0 0 0 0 0 0999 V2000
-4.2215 0.2389 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 -1.0754 1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9837 -0.737...
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: 0.032 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
20
Rotatable Bonds
2
logP
2.4382
Complexity
77.1727
TPSA (Ų)
28.16
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
5