Molecular Details
DICL_CP_0362911
- 5-(5-iodo-2-isopropyl-4-methoxyphenoxy)-2-methylpyrimidine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0362911
PubChem CID
N/A (Not available)
Molecular Formula
C15H17IN2O2 Molecular Weight
384.217 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
FFPNMXXFABZYEM-UHFFFAOYSA-N
InChI
InChI=1S/C15H17IN2O2/c1-9(2)12-5-15(19-4)13(16)6-14(12)20-11-7-17-10(3)18-8-11/h5-9H,1-4H3
IUPAC Name
5-(5-iodo-2-isopropyl-4-methoxyphenoxy)-2-methylpyrimidine
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
37 38 0 0 0 0 0 0 0 0999 V2000
-3.7381 1.3088 3.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8338 2.0089 2.6749 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 1.405...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 3
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
pIC50: 5.6
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
1321N1 (astrocytoma) cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
treatment of pain
References
Computed Properties
Heavy Atom Count
20
Rotatable Bonds
4
logP
4.3139
Complexity
86.643
TPSA (Ų)
44.24
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
2