Molecular Details
DICL_CP_0351635
- 7-[(4-tert-butylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0351635
PubChem CID
Molecular Formula
C18H23ClN4O2 Molecular Weight
362.861 g/mol
Synonyms/Alias
[EN300-27126248; 2743442-61-5; 7-[(4-tert-butylphenyl)methyl]-1;3-dimethyl-2;3;6;7-tetrahydro-1H-purine-2;6-dione hydrochloride]
InChI Key
VPTPUTFTDKIUER-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N4O2.ClH/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...
IUPAC Name
7-[(4-tert-butylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CAS Number
2743442-61-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
48 49 0 0 0 0 0 0 0 0999 V2000
-4.6407 1.7926 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0935 0.4850 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7488 0.777...
Experimental Data
Activity Data
Target Ion Channel
G protein activated inward rectifier potassium channel 1 (Kir3.1) (F137SY120A)
Uniprot Accession Number
Function
Activator
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
EC50: 6710 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
25
Rotatable Bonds
2
logP
2.2013
Complexity
101.707
TPSA (Ų)
61.82
H-Bond Donors
0
H-Bond Acceptors
6
Ring Count
3