Molecular Details
DICL_CP_0315020
- (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methylphosphonic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0315020
PubChem CID
Molecular Formula
C8H10NO5P Molecular Weight
231.144 g/mol
Synonyms/Alias
[Pyridoxal 5-methylenephosphonate; 26210-18-4; (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methylphosphonic acid; Phosphonic acid; ((4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl)-; CHEMBL351778; SCHEMB...
InChI Key
MJHZPNZKADTPDP-UHFFFAOYSA-N
InChI
InChI=1S/C8H10NO5P/c1-5-8(11)7(3-10)6(2-9-5)4-15(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
IUPAC Name
(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methylphosphonic acid
CAS Number
26210-18-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
25 25 0 0 0 0 0 0 0 0999 V2000
3.3277 -0.1521 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9786 0.1148 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9138 0.279...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 1
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
34% inhibition at 30 μM
Experimental Conditions
pH
pH 8.25
Holding Potential
Not specified
Temperature
5 °C
Test Method
Binding assay ([35S] ATPγS)
Test Species
Guinea pig urinary bladder
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
URL
N/A (Not available)
PMID
Patent
N/A (Not available)
Computed Properties
Heavy Atom Count
15
Rotatable Bonds
3
logP
0.5858
Complexity
51.7744
TPSA (Ų)
107.72
H-Bond Donors
3
H-Bond Acceptors
4
Ring Count
1