Molecular Details
DICL_CP_0307650
- 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)etha
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307650
PubChem CID
Molecular Formula
C7H12N2O Molecular Weight
140.186 g/mol
Synonyms/Alias
[1310717-00-0; 1-{3;6-diazabicyclo[3.1.1]heptan-3-yl}ethan-1-one; 1-(3;6-Diazabicyclo[3.1.1]heptan-3-yl)ethan-1-one; CHEMBL3329529; SCHEMBL1978267; BDBM50498044; MFCD24649376; SB40943; PS-20691; CS-01...
InChI Key
NQSGGIDOQYCFCP-UHFFFAOYSA-N
InChI
InChI=1S/C7H12N2O/c1-5(10)9-3-6-2-7(4-9)8-6/h6-8H,2-4H2,1H3
IUPAC Name
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)etha
CAS Number
1310717-02-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
22 23 0 0 0 0 0 0 0 0999 V2000
3.0280 -0.3258 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9891 -0.5348 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 -1.050...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-2/beta-3
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 750 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Not mention
Test Method
Flux assay (calcium ion)
Test Species
SH-EP1 cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
10
Rotatable Bonds
0
logP
-0.421
Complexity
37.5827
TPSA (Ų)
32.34
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
3