Molecular Details
DICL_CP_0369094
- 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0369094
PubChem CID
Molecular Formula
C15H14N3O8P Molecular Weight
395.264 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
NPBWMMRUXMTIRC-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h...
IUPAC Name
4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-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
41 42 0 0 0 0 0 0 0 0999 V2000
-2.9449 -2.8549 -2.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 -2.2677 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3212 -1.839...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 1
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 30 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
Holding Potential
Not specified
Temperature
37 ℃
Test Method
Ethidium accumulation 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
potential pain modulator
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
7
logP
2.631
Complexity
90.4367
TPSA (Ų)
178.97
H-Bond Donors
4
H-Bond Acceptors
8
Ring Count
2