Molecular Details
DICL_CP_0308869
- 3-prop-2-enylsulfinylsulfanylprop-1-ene
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308869
PubChem CID
Molecular Formula
C6H10OS2 Molecular Weight
162.279 g/mol
Synonyms/Alias
[Allicin; 539-86-6; Diallyl thiosulfinate; S-allyl prop-2-ene-1-sulfinothioate; Diallyldisulfid-S-oxid; Thio-2-propene-1-sulfinic acid S-allyl ester; Allylthiosulphinic acid allyl ester; 2-Propene-1-s...
InChI Key
JDLKFOPOAOFWQN-UHFFFAOYSA-N
InChI
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
IUPAC Name
3-prop-2-enylsulfinylsulfanylprop-1-ene
CAS Number
539-86-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
9 8 0 0 0 0 0 0 0 0999 V2000
-4.6206 -0.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 -0...
Experimental Data
Activity Data
Target Ion Channel
A-type voltage-gated potassium channel KCND3
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 11400 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 7.3
Holding Potential
−80 mV mV
Temperature
22−23 °C
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
T366A, T367A, V392A, I395A
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
9
Rotatable Bonds
5
logP
1.7553
Complexity
45.8614
TPSA (Ų)
17.07
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
0