Molecular Details
DICL_CP_0346378
- (4-formyl-5-hydroxy-6-methyl-2-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0346378
PubChem CID
Molecular Formula
C14H14N3O6P Molecular Weight
351.255 g/mol
Synonyms/Alias
N/A (Not available)
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-phenyldiazenyl-3-pyridinyl)methyl dihydrogen phosphate
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
38 39 0 0 0 0 0 0 0 0999 V2000
-0.5268 4.6896 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 3.2347 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 2.323...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 2
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 1200 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 7.5
Holding Potential
Not specified
Temperature
37 °C
Test Method
Flux assay
Test Species
Xenopus laevis oocyte
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
6
logP
2.9328
Complexity
83.4774
TPSA (Ų)
141.67
H-Bond Donors
3
H-Bond Acceptors
7
Ring Count
2