Molecular Details
DICL_CP_0316736
- 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-[1,3]oxazolo[4,5-b]pyridine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316736
PubChem CID
Molecular Formula
C13H16N4O Molecular Weight
244.298 g/mol
Synonyms/Alias
[CHEMBL597843; SCHEMBL4699052; HIWIXUJADKOVEP-UHFFFAOYSA-N; BDBM50309868; 4-Oxazolo[4;5-b]pyridin-2-yl-1;4-diazabicyclo[3.2.2]nonane; 4-oxazolo[4;5-b]pyridin-2-yl-1;4-diaza-bicyclo[3.2.2]nonane; 4-oxa...
InChI Key
HIWIXUJADKOVEP-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N4O/c1-2-11-12(14-5-1)15-13(18-11)17-9-8-16-6-3-10(17)4-7-16/h1-2,5,10H,3-4,6-9H2
IUPAC Name
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-[1,3]oxazolo[4,5-b]pyridine
CAS Number
439608-12-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
34 37 0 0 0 0 0 0 0 0999 V2000
-2.5980 -0.8102 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 -0.6646 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9278 0.146...
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: 579 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
1.5072
Complexity
68.612
TPSA (Ų)
45.4
H-Bond Donors
0
H-Bond Acceptors
5
Ring Count
5