Molecular Details
DICL_CP_0371292
- 5-(5-iodo-2-isopropyl-4-methoxyphenoxy)-N-methylpyrimidin-2-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0371292
PubChem CID
N/A (Not available)
Molecular Formula
C15H18IN3O2 Molecular Weight
399.232 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
ORPSPKFQHBRSHC-UHFFFAOYSA-N
InChI
InChI=1S/C15H18IN3O2/c1-9(2)11-5-14(20-4)12(16)6-13(11)21-10-7-18-15(17-3)19-8-10/h5-9H,1-4H3,(H,17,...
IUPAC Name
5-(5-iodo-2-isopropyl-4-methoxyphenoxy)-N-methylpyrimidin-2-amine
CAS Number
1050670-85-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
39 40 0 0 0 0 0 0 0 0999 V2000
-5.6058 1.8130 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 2.3150 0.8511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1124 1.686...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 3
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
pIC50: 7.3
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
CHO cell (Chinese hamster ovary 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
21
Rotatable Bonds
5
logP
4.0472
Complexity
91.4527
TPSA (Ų)
56.27
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
2