Molecular Details
DICL_CP_0309204
- 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309204
PubChem CID
Molecular Formula
C9H16N2O Molecular Weight
168.24 g/mol
Synonyms/Alias
[CHEMBL3329532; SCHEMBL1978059; BDBM50498032]
InChI Key
PKIKIQOOXGRVIT-UHFFFAOYSA-N
InChI
InChI=1S/C9H16N2O/c1-6(2)9(12)11-4-7-3-8(5-11)10-7/h6-8,10H,3-5H2,1-2H3
IUPAC Name
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-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
28 29 0 0 0 0 0 0 0 0999 V2000
2.6561 1.3848 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 0.2058 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 -1.144...
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
N/A (Not available)
Ki
Ki: 580 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
25 °C
Test Method
Binding assay ([3H] epibatidine)
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
12
Rotatable Bonds
1
logP
0.2151
Complexity
46.7467
TPSA (Ų)
32.34
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
3