Molecular Details
DICL_CP_0329297
- 4-tert-butyl-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0329297
PubChem CID
Molecular Formula
C16H19NO3S Molecular Weight
305.399 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
YQBOEEPCDKMJBG-UHFFFAOYSA-N
InChI
InChI=1S/C16H19NO3S/c1-14(2,3)15-8-18-16(19-9-15,20-10-15)12-4-6-13(7-5-12)17-11-21/h4-7H,8-10H2,1-3...
IUPAC Name
4-tert-butyl-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
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
40 42 0 0 0 0 0 0 0 0999 V2000
-3.7507 0.3871 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2212 0.2674 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 -0.936...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit gamma-1
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
Kd: 72 nM
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
25 ℃
Test Method
Binding assay ([35S] TBPS)
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
21
Rotatable Bonds
2
logP
3.6407
Complexity
82.55
TPSA (Ų)
40.05
H-Bond Donors
0
H-Bond Acceptors
5
Ring Count
4