Molecular Details
DICL_CP_0368014
- 4-[[4-formyl-5-hydroxy-6-methyl-3-(2-phosphonoethyl)-2-pyridinyl]diazenyl]benzoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0368014
PubChem CID
Molecular Formula
C16H16N3O7P Molecular Weight
393.292 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
YUTIZIKCXZOYSN-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N3O7P/c1-9-14(21)13(8-20)12(6-7-27(24,25)26)15(17-9)19-18-11-4-2-10(3-5-11)16(22)23/h...
IUPAC Name
4-[[4-formyl-5-hydroxy-6-methyl-3-(2-phosphonoethyl)-2-pyridinyl]diazenyl]benzoic acid
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
43 44 0 0 0 0 0 0 0 0999 V2000
-1.3226 4.8519 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6074 3.3855 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5607 2.533...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 2
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 2400 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
27
Rotatable Bonds
7
logP
2.7419
Complexity
94.2187
TPSA (Ų)
169.74
H-Bond Donors
4
H-Bond Acceptors
7
Ring Count
2