Molecular Details
DICL_CP_0376498
- 1-amino-4-(4-methylanilino)-9,10-dioxoanthracene-2-sulfonate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0376498
PubChem CID
Molecular Formula
C21H15N2O5S- Molecular Weight
407.427 g/mol
Synonyms/Alias
['CHEMBL404450'; 'BDBM50336788'; 'sodium 1-amino-9;10-dioxo-4-(p-tolylamino)-9;10-dihydroanthracene-2-sulfonate'; 'sodium 4-(p-toluidino)-1-amino-9;10-dioxo-9;10-dih...
InChI Key
BSXYUOSITLGJAD-UHFFFAOYSA-M
InChI
InChI=1S/C21H16N2O5S/c1-11-6-8-12(9-7-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(...
IUPAC Name
1-amino-4-(4-methylanilino)-9,10-dioxoanthracene-2-sulfonate
CAS Number
6397-02-0
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
44 47 0 0 0 0 0 0 0 0999 V2000
6.6532 0.0130 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 0.0964 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 0.134...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 2
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 1000 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
−60 mV mV
Temperature
21−24 °C
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
29
Rotatable Bonds
3
logP
3.0003
Complexity
106.5863
TPSA (Ų)
129.39
H-Bond Donors
2
H-Bond Acceptors
7
Ring Count
4