Molecular Details
DICL_CP_0318510
- 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0318510
PubChem CID
Molecular Formula
C15H19N3O Molecular Weight
257.337 g/mol
Synonyms/Alias
[CHEMBL597842; SCHEMBL4699915; BDBM50309866; 4-(5-Methylbenzoxazol-2-yl)-1;4-diazabicyclo[3.2.2]nonane]
InChI Key
GCMUORFKRVZJNW-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N3O/c1-11-2-3-14-13(10-11)16-15(19-14)18-9-8-17-6-4-12(18)5-7-17/h2-3,10,12H,4-9H2,1H...
IUPAC Name
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
38 41 0 0 0 0 0 0 0 0999 V2000
5.8492 -1.2384 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 -0.6495 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3601 -1.197...
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: 3.4 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
19
Rotatable Bonds
1
logP
2.4206
Complexity
75.554
TPSA (Ų)
32.51
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
5