Molecular Details
DICL_CP_0352353
- (4aR,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0352353
PubChem CID
N/A (Not available)
Molecular Formula
C17H18F2N4OS Molecular Weight
364.421 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
JYDYMWJEZLKIBS-QRCISCNUSA-N
InChI
InChI=1S/C17H18F2N4OS/c1-23-7-10(6-21-23)15-4-11-8-25-16(20)22-17(11,9-24-15)13-3-2-12(18)5-14(13)19...
IUPAC Name
(4aR,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
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
43 46 0 0 0 0 0 0 0 0999 V2000
-3.9133 3.8585 2.7101 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 2.8046 2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 2.225...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: 4900 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
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
25
Rotatable Bonds
2
logP
2.7329
Complexity
92.1244
TPSA (Ų)
65.43
H-Bond Donors
1
H-Bond Acceptors
6
Ring Count
4