Molecular Details
DICL_CP_0316411
- methyl phenoxazine-10-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316411
PubChem CID
Molecular Formula
C14H11NO3 Molecular Weight
241.246 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
JKABVPJZJAQCKL-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NO3/c1-17-14(16)15-10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15/h2-9H,1H3
IUPAC Name
methyl 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
18 20 0 0 0 0 0 0 0 0999 V2000
-1.9823 -4.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 -2.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 -2...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 4
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 52300 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
18
Rotatable Bonds
0
logP
3.6968
Complexity
67.502
TPSA (Ų)
38.77
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
3