Molecular Details
DICL_CP_0319790
- 1-(1,3-benzodioxol-5-ylsulfonyl)azetidine-3-carbonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0319790
PubChem CID
Molecular Formula
C11H10N2O4S Molecular Weight
266.278 g/mol
Synonyms/Alias
[CHEMBL4289779; BDBM50464385]
InChI Key
DAOLUNSKJADHLB-UHFFFAOYSA-N
InChI
InChI=1S/C11H10N2O4S/c12-4-8-5-13(6-8)18(14,15)9-1-2-10-11(3-9)17-7-16-10/h1-3,8H,5-7H2
IUPAC Name
1-(1,3-benzodioxol-5-ylsulfonyl)azetidine-3-carbonitrile
CAS Number
P48167
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
18 20 0 0 0 0 0 0 0 0999 V2000
3.1856 1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3403 0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3830 -1...
Experimental Data
Activity Data
Target Ion Channel
Glycine receptor subunit beta
Uniprot Accession Number
Function
Potentiator
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: >20000 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
Room Temperature
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
HEK293T cell (Homo sapiens embryonic kidney 293T cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
2
logP
0.5594
Complexity
60.4268
TPSA (Ų)
79.63
H-Bond Donors
0
H-Bond Acceptors
5
Ring Count
3