Molecular Details
DICL_CP_0311214
- 1,3,7-trimethylpurine-2,6-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0311214
PubChem CID
Molecular Formula
C8H10N4O2 Molecular Weight
194.194 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
RYYVLZVUVIJVGH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
IUPAC Name
1,3,7-trimethylpurine-2,6-dione
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
24 25 0 0 0 0 0 0 0 0999 V2000
-3.1339 -1.1173 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1471 -0.0449 -0.1955 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3851 1.288...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 1/2/3 subunit alpha
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 660000 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
Not specified
Temperature
37 ℃
Test Method
Binding assay ([3H] BTX-B )
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
14
Rotatable Bonds
0
logP
-1.0293
Complexity
51.196
TPSA (Ų)
61.82
H-Bond Donors
0
H-Bond Acceptors
6
Ring Count
2