Molecular Details
DICL_CP_0316743
- 5-(2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316743
PubChem CID
Molecular Formula
C13H16N4O Molecular Weight
244.298 g/mol
Synonyms/Alias
[CHEMBL494834; SCHEMBL1493988; BDBM50413381; 1145715-73-6; DB-118281]
InChI Key
YILCHFFZMXESIM-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N4O/c1-8(2)9-5-3-4-6-10(9)18-11-7-16-13(15)17-12(11)14/h3-8H,1-2H3,(H4,14,15,16,17)
IUPAC Name
5-(2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CAS Number
1015787-98-0
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
-3.4919 -1.4753 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3657 -0.4486 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 0.718...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 2
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 1995 nM
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
18
Rotatable Bonds
3
logP
2.5567
Complexity
71.4618
TPSA (Ų)
87.05
H-Bond Donors
2
H-Bond Acceptors
5
Ring Count
2