Molecular Details
DICL_CP_0327011
- 4-tert-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0327011
PubChem CID
Molecular Formula
C18H19NO3 Molecular Weight
297.354 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
KOTGUJCMDOQJFB-UHFFFAOYSA-N
InChI
InChI=1S/C18H19NO3/c1-5-13-6-8-14(9-7-13)18-20-11-17(12-21-18,16(2,3)4)15(10-19)22-18/h1,6-9,15H,11-...
IUPAC Name
4-tert-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane-3-carbonitrile
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
22 24 0 0 0 0 0 0 0 0999 V2000
-4.0385 -2.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 -0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2746 0...
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: 25 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
22
Rotatable Bonds
1
logP
2.7799
Complexity
80.333
TPSA (Ų)
51.48
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
4