Molecular Details
DICL_CP_0346373
- (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenylpyridin-3-yl)methyl dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0346373
PubChem CID
Molecular Formula
C14H14N3O6P Molecular Weight
351.255 g/mol
Synonyms/Alias
[CHEMBL116926; BDBM50102304; Phosphoric acid mono-(4-formyl-5-hydroxy-6-methyl-2-phenylazo-pyridin-3-ylmethyl) ester]
InChI Key
OPQKSSZBDGGYLV-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N3O6P/c1-9-13(19)11(7-18)12(8-23-24(20,21)22)14(15-9)17-16-10-5-3-2-4-6-10/h2-7,19H,8...
IUPAC Name
(4-formyl-5-hydroxy-6-methyl-2-phenyldiazenylpyridin-3-yl)methyl dihydrogen phosphate
CAS Number
149017-66-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
38 39 0 0 0 0 0 0 0 0999 V2000
-1.2421 -4.4371 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 -2.9415 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 -2.231...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 3
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 345.3 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 7.4 to 7.5
Holding Potential
−60 to 90 mV mV
Temperature
18 °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
24
Rotatable Bonds
6
logP
2.9328
Complexity
83.4774
TPSA (Ų)
141.67
H-Bond Donors
3
H-Bond Acceptors
7
Ring Count
2