Molecular Details
DICL_CP_0316820
- 2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethylphosphonic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316820
PubChem CID
Molecular Formula
C9H12NO5P Molecular Weight
245.171 g/mol
Synonyms/Alias
[19730-75-7; Plp 5-mpa; Plp 5-methylenephosphonic acid; 5-CH2PLP; 5-Deoxypyridoxal 5-methylenephosphonic acid; CHEMBL3427368; 2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethylphosphonic acid; [2-(4-For...
InChI Key
LTUHULTYAHVJIP-UHFFFAOYSA-N
InChI
InChI=1S/C9H12NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h4-5,12H,2-3H2,1H3,(H2,13,14,15)
IUPAC Name
2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethylphosphonic acid
CAS Number
19730-75-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
28 28 0 0 0 0 0 0 0 0999 V2000
4.3975 0.7679 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 0.4202 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 0.754...
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
22% 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
16
Rotatable Bonds
4
logP
0.6283
Complexity
56.6414
TPSA (Ų)
107.72
H-Bond Donors
3
H-Bond Acceptors
4
Ring Count
1