Molecular Details
DICL_CP_0318417
- (E)-(3-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)allyl)phosphonic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0318417
PubChem CID
N/A (Not available)
Molecular Formula
C10H12NO5P Molecular Weight
257.182 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
KEPPEFQJPGSPSE-NSCUHMNNSA-N
InChI
InChI=1S/C10H12NO5P/c1-7-10(13)9(6-12)8(5-11-7)3-2-4-17(14,15)16/h2-3,5-6,13H,4H2,1H3,(H2,14,15,16)/...
IUPAC Name
(E)-(3-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)allyl)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
29 29 0 0 0 0 0 0 0 0999 V2000
-3.8369 -1.5870 -0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8198 -0.6535 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 0.690...
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
11% 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
17
Rotatable Bonds
4
logP
1.099
Complexity
61.9714
TPSA (Ų)
107.72
H-Bond Donors
3
H-Bond Acceptors
4
Ring Count
1