Molecular Details
DICL_CP_0321167
- 4-(4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)benzonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0321167
PubChem CID
Molecular Formula
C16H19NO3 Molecular Weight
273.332 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
SRTDSGMDDPOYGJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H19NO3/c1-14(2,3)15-9-18-16(19-10-15,20-11-15)13-6-4-12(8-17)5-7-13/h4-7H,9-11H2,1-3H3
IUPAC Name
4-(4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)benzonitrile
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
20 22 0 0 0 0 0 0 0 0999 V2000
-4.4991 -1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5009 1...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit gamma-1
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 40 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
30 ℃
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
20
Rotatable Bonds
1
logP
2.7781
Complexity
72.579
TPSA (Ų)
51.48
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
4