Molecular Details
DICL_CP_0316578
- [(E)-2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethenyl]phosphonic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316578
PubChem CID
Molecular Formula
C9H10NO5P Molecular Weight
243.155 g/mol
Synonyms/Alias
[CHEMBL3427369; BDBM50084935]
InChI Key
IXMBPWUUPIXVQS-NSCUHMNNSA-N
InChI
InChI=1S/C9H10NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h2-5,12H,1H3,(H2,13,14,15)/b3-2+
IUPAC Name
[(E)-2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethenyl]phosphonic 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
26 26 0 0 0 0 0 0 0 0999 V2000
-4.3148 0.1227 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 0.0828 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 -0.419...
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
15% inhibition at 100 μM
Experimental Conditions
pH
pH 8.25
Holding Potential
Not specified
Temperature
5 °C
Test Method
Binding assay ([35S] ATPγS)
Test Species
Homo sapiens HL-60 cells
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
3
logP
1.0565
Complexity
57.1044
TPSA (Ų)
107.72
H-Bond Donors
3
H-Bond Acceptors
4
Ring Count
1