Molecular Details
DICL_CP_0317605
- 3-(5-phenylpyridin-3-yl)-3,6-diazabicyclo[3.1.1]heptane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0317605
PubChem CID
Molecular Formula
C16H17N3 Molecular Weight
251.333 g/mol
Synonyms/Alias
[CHEMBL3628497; SCHEMBL5995974; BDBM50127656]
InChI Key
GTMXEEZPDPKGRK-UHFFFAOYSA-N
InChI
InChI=1S/C16H17N3/c1-2-4-12(5-3-1)13-6-16(9-17-8-13)19-10-14-7-15(11-19)18-14/h1-6,8-9,14-15,18H,7,1...
IUPAC Name
3-(5-phenylpyridin-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
-4.2095 1.1993 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 -0.2348 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2622 -0.583...
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
19
Rotatable Bonds
2
logP
2.2991
Complexity
77.2147
TPSA (Ų)
28.16
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
5