Molecular Details
DICL_CP_0308109
- 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308109
PubChem CID
Molecular Formula
C8H14N2O Molecular Weight
154.213 g/mol
Synonyms/Alias
[CHEMBL3329530; SCHEMBL1978271; BDBM50498035]
InChI Key
KMZCUSKKQFNPIY-UHFFFAOYSA-N
InChI
InChI=1S/C8H14N2O/c1-2-8(11)10-4-6-3-7(5-10)9-6/h6-7,9H,2-5H2,1H3
IUPAC Name
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one
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
25 26 0 0 0 0 0 0 0 0999 V2000
3.0131 -0.4572 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 -1.0039 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4994 0.012...
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: 180 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
11
Rotatable Bonds
1
logP
-0.0309
Complexity
42.1997
TPSA (Ų)
32.34
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
3