Molecular Details
DICL_CP_0315205
- (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0315205
PubChem CID
Molecular Formula
C9H16N2O3S Molecular Weight
232.305 g/mol
Synonyms/Alias
InChI Key
NVPHCPSHUAUQSI-FMDGEEDCSA-N
InChI
InChI=1S/C9H16N2O3S/c1-3-10-9-11-5-7(13)6(12)4(2)14-8(5)15-9/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,...
IUPAC Name
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
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
31 32 0 0 0 0 0 0 0 0999 V2000
4.5750 0.0631 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 -1.1877 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9609 -0.867...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 5 subunit alpha
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: >30000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay (MK-0499)
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
15
Rotatable Bonds
1
logP
-0.4661
Complexity
58.8393
TPSA (Ų)
74.08
H-Bond Donors
3
H-Bond Acceptors
6
Ring Count
2