Molecular Details
DICL_CP_0314128
- 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314128
PubChem CID
Molecular Formula
C10H14N4O2 Molecular Weight
222.248 g/mol
Synonyms/Alias
[3-Isobutyl-1-methylxanthine; IBMX; 28822-58-4; isobutylmethylxanthine; Methylisobutylxanthine; 1-METHYL-3-ISOBUTYLXANTHINE; 1H-Purine-2;6-dione; 3;7-dihydro-1-methyl-3-(2-methylpropyl)-; 3-Isobutyl-1...
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
28822-58-4
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
-3.6625 -0.8422 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 -0.4901 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2576 0.827...
Experimental Data
Activity Data
Target Ion Channel
Two-pore domain potassium channel subfamily K member 2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 120000 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 mention mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Outside the membrane
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