Molecular Details
DICL_CP_0657078
- 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0657078
PubChem CID
Molecular Formula
C12H16N6O4 Molecular Weight
308.123 g/mol
Synonyms/Alias
5-(6-aminopurin-9-yl)-N-ethyl-3;4-dihydroxy-2-oxolanecarboxamide|5-(6-aminopurin-9-yl)-N-ethyl-3;4-dihydroxyoxolane-2-carboxamide|SMR000104521|ChemDiv2_002128|MLS000108567|MLS001077284|CHEMBL277076|SC...
InChI Key
JADDQZYHOWSFJD-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-...
IUPAC Name
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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
38 40 0 0 0 0 0 0 0 0999 V2000
-5.2283 0.8578 1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 0.5369 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3147 0...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
2.93438% inhibition at 10uM
Experimental Conditions
pH
pH 7.4
Holding Potential
−70 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Chinese hamster ovary (CHO) cells
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
3
logP
-0.7
Complexity
426
TPSA (Ų)
148
H-Bond Donors
4
H-Bond Acceptors
8
Ring Count
3