Molecular Details
DICL_CP_0318017
- 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0318017
PubChem CID
Molecular Formula
C12H18N2O2S Molecular Weight
254.355 g/mol
Synonyms/Alias
[thiamylal; Thioseconal; Surital; 77-27-0; 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid; 4;6(1H;5H)-Pyrimidinedione; dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-; NSC-120815; 5-pentan-2-yl-5-...
InChI Key
XLOMZPUITCYLMJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,1...
IUPAC Name
5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CAS Number
77-27-0
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
35 35 0 0 0 0 0 0 0 0999 V2000
4.0382 -0.5790 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8486 -0.7415 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -0.039...
Experimental Data
Activity Data
Target Ion Channel
G protein activated inward rectifier potassium channel 4 homomeric
Uniprot Accession Number
Function
Activator
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 12740 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.3
Holding Potential
−60 mV mV
Temperature
36 ± 0.5 °C
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
URL
N/A (Not available)
PMID
Patent
N/A (Not available)
Computed Properties
Heavy Atom Count
17
Rotatable Bonds
5
logP
1.516
Complexity
70.2024
TPSA (Ų)
58.2
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
1