Molecular Details
DICL_CP_0316596
- 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316596
PubChem CID
Molecular Formula
C14H17N3O Molecular Weight
243.31 g/mol
Synonyms/Alias
[CHEMBL611082; 4-Benzoxazo-2-yl-1;4-diazabicyclo[3.2.2]nonane; SCHEMBL373021; CXJLWJAYGMWLRR-UHFFFAOYSA-N; BDBM50309862; PD182066; 4-BENZOOXAZOL-2-YL-1;4-DIAZA-BICYCLO[3.2.2]NONANE]
InChI Key
CXJLWJAYGMWLRR-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N3O/c1-2-4-13-12(3-1)15-14(18-13)17-10-9-16-7-5-11(17)6-8-16/h1-4,11H,5-10H2
IUPAC Name
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole
CAS Number
439607-90-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
35 38 0 0 0 0 0 0 0 0999 V2000
-1.4351 1.6140 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 0.8113 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2351 -0.126...
Experimental Data
Activity Data
Target Ion Channel
5-hydroxytryptamine receptor 3A
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 13 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Binding assay ([3H] LY-278584)
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
1
logP
2.1122
Complexity
70.817
TPSA (Ų)
32.51
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
5