Molecular Details
DICL_CP_0336713
- 7-[(4-tert-butylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0336713
PubChem CID
Molecular Formula
C18H22N4O2 Molecular Weight
326.4 g/mol
Synonyms/Alias
[333415-38-6; VU0071063; 7-[(4-tert-butylphenyl)methyl]-1;3-dimethyl-2;3;6;7-tetrahydro-1H-purine-2;6-dione; 7-(4-(tert-Butyl)benzyl)-1;3-dimethyl-1H-purine-2;6(3H;7H)-dione; CHEMBL5284807; 7-(4-tert-...
InChI Key
ZFZAIHKQJBMYLO-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N4O2/c1-18(2,3)13-8-6-12(7-9-13)10-22-11-19-15-14(22)16(23)21(5)17(24)20(15)4/h6-9,11...
IUPAC Name
7-[(4-tert-butylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CAS Number
333415-38-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
46 48 0 0 0 0 0 0 0 0999 V2000
-5.6534 -1.0185 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8601 0.3065 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 0.913...
Experimental Data
Activity Data
Target Ion Channel
G protein activated inward rectifier potassium channel 1/4
Uniprot Accession Number
Function
Activator
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
EC50: 6700 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−40 mV mV
Temperature
23 °C
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
24
Rotatable Bonds
2
logP
1.7795
Complexity
94.459
TPSA (Ų)
61.82
H-Bond Donors
0
H-Bond Acceptors
6
Ring Count
3