Molecular Details
DICL_CP_0316248
- 2lambda66lambda6-dithia-1357-tetrazatricyclo[3.3.1.137]decane 2266-tetraoxide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316248
PubChem CID
Molecular Formula
C4H8N4O4S2 Molecular Weight
240.266 g/mol
Synonyms/Alias
[Tetramethylenedisulfotetramine; TETS; 80-12-6; Tetramethylenedisulphotetramine; Tetramine (adamantane derivative); Tetramethylenedisulfotetramide; 199488-98-7; F6TS3WME05; NSC-172824; DSTA; 26-Dithia...
InChI Key
AGGKEGLBGGJEBZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N4O4S2/c9-13(10)5-1-6-3-8(13)4-7(2-5)14(6,11)12/h1-4H2
IUPAC Name
2lambda66lambda6-dithia-1357-tetrazatricyclo[3.3.1.137]decane 2266-tetraoxide
CAS Number
80-12-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
14 16 0 0 0 0 0 0 0 0999 V2000
0.5666 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -1.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3499 -2...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit (alpha-6/beta-3/gamma-1)
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 6810 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 7.4
Holding Potential
−80 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
COS-7 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
14
Rotatable Bonds
0
logP
-2.4452
Complexity
44.6636
TPSA (Ų)
81.24
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
4