Molecular Details
DICL_CP_0434118
- 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0434118
PubChem CID
Molecular Formula
C14H14N3O12PS2 Molecular Weight
511.383 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
PNFZSRRRZNXSMF-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-1...
IUPAC Name
4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic 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
46 47 0 0 0 0 0 0 0 0999 V2000
-2.4770 3.8654 -1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5449 2.5581 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3929 1.962...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 6 (L251K)
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 2000 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 7.5
Holding Potential
Not specified
Temperature
37 °C
Test Method
Flux assay
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
32
Rotatable Bonds
8
logP
1.4262
Complexity
103.1066
TPSA (Ų)
250.41
H-Bond Donors
5
H-Bond Acceptors
11
Ring Count
2