Molecular Details
DICL_CP_0319940
- 2-amino-3-(4-fluorophenyl)naphthalene-1,4-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0319940
PubChem CID
Molecular Formula
C16H10FNO2 Molecular Weight
267.259 g/mol
Synonyms/Alias
[Oprea1_572527; 2-amino-3-(4-fluorophenyl)naphthalene-1;4-dione; STL335680; AKOS022133342]
InChI Key
WDAGWOWSJZSZJG-UHFFFAOYSA-N
InChI
InChI=1S/C16H10FNO2/c17-10-7-5-9(6-8-10)13-14(18)16(20)12-4-2-1-3-11(12)15(13)19/h1-8H,18H2
IUPAC Name
2-amino-3-(4-fluorophenyl)naphthalene-1,4-dione
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
20 22 0 0 0 0 0 0 0 0999 V2000
-4.4796 -1.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 0...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 7
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
IC50: 544 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
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
20
Rotatable Bonds
1
logP
2.5747
Complexity
72.6104
TPSA (Ų)
60.16
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
3