Molecular Details
DICL_CP_0316549
- 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316549
PubChem CID
Molecular Formula
C11H18N2O2S Molecular Weight
242.344 g/mol
Synonyms/Alias
[thiopental; Pentothiobarbital; Penthiobarbital; Thiopentone; Thiopentobarbital; Thiomebumal; Thionembutal; Thiopentobarbitone; 76-75-5; Thiopentobarbituric acid; Intraval; Thiothal; (+-)-Thiopental; ...
InChI Key
IUJDSEJGGMCXSG-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
IUPAC Name
5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
CAS Number
76-75-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
34 34 0 0 0 0 0 0 0 0999 V2000
3.8408 0.1580 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 0.7585 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -0.198...
Experimental Data
Activity Data
Target Ion Channel
G protein activated inward rectifier potassium channel 4
Uniprot Accession Number
Function
Activator
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 634 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−120 mV mV
Temperature
22 °C
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
16
Rotatable Bonds
4
logP
1.3499
Complexity
65.6794
TPSA (Ų)
58.2
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
1