Molecular Details
DICL_CP_0355380
- 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0355380
PubChem CID
Molecular Formula
C14H15IN2O2 Molecular Weight
370.19 g/mol
Synonyms/Alias
[SCHEMBL4966340]
InChI Key
SUZLRZQPBZMLCB-UHFFFAOYSA-N
InChI
InChI=1S/C14H15IN2O2/c1-9(2)11-4-14(18-3)12(15)5-13(11)19-10-6-16-8-17-7-10/h4-9H,1-3H3
IUPAC Name
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine
CAS Number
865305-30-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
34 35 0 0 0 0 0 0 0 0999 V2000
0.3811 2.3008 -1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 2.1289 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 2.787...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 3
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
pIC50: 6.4
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
19
Rotatable Bonds
4
logP
4.0055
Complexity
81.906
TPSA (Ų)
44.24
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
2