Molecular Details
DICL_CP_0333402
- benzyl phenoxazine-10-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0333402
PubChem CID
Molecular Formula
C20H15NO3 Molecular Weight
317.344 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
KGVCOYMLGBNCDW-UHFFFAOYSA-N
InChI
InChI=1S/C20H15NO3/c22-20(23-14-15-8-2-1-3-9-15)21-16-10-4-6-12-18(16)24-19-13-7-5-11-17(19)21/h1-13...
IUPAC Name
benzyl phenoxazine-10-carboxylate
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
24 27 0 0 0 0 0 0 0 0999 V2000
0.2913 -2.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 -1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 -0...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 4
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 2100 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 7.3
Holding Potential
Not specified
Temperature
23 ℃
Test Method
Influx assay (Calcium ion)
Test Species
1321N1 astrocytoma cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
24
Rotatable Bonds
2
logP
5.2672
Complexity
91.724
TPSA (Ų)
38.77
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
4