Molecular Details
DICL_CP_0314129
- 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314129
PubChem CID
Molecular Formula
C10H14N4O2 Molecular Weight
222.248 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
APIXJSLKIYYUKG-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
IUPAC Name
1-methyl-3-(2-methylpropyl)-7H-purine-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
30 31 0 0 0 0 0 0 0 0999 V2000
2.2884 -1.2005 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 0.3052 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 1.021...
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: 1800 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
16
Rotatable Bonds
2
logP
0.0793
Complexity
60.4327
TPSA (Ų)
72.68
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
2