Molecular Details
DICL_CP_0360258
- 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)pyridin-2-yl]diazenyl]benzoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0360258
PubChem CID
Molecular Formula
C15H14N3O7P Molecular Weight
379.265 g/mol
Synonyms/Alias
[CHEMBL119180; BDBM50102298; 4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-pyridin-2-ylazo)-benzoic acid]
InChI Key
YJQIQVWZVKKGAR-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N3O7P/c1-8-13(20)11(6-19)12(7-26(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6...
IUPAC Name
4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)pyridin-2-yl]diazenyl]benzoic 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
40 41 0 0 0 0 0 0 0 0999 V2000
-2.8999 -3.7216 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 -2.2408 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7890 -1.342...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 3
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 139 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 7.4 to 7.5
Holding Potential
−60 mV mV
Temperature
18 °C
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
26
Rotatable Bonds
6
logP
2.6994
Complexity
89.3517
TPSA (Ų)
169.74
H-Bond Donors
4
H-Bond Acceptors
7
Ring Count
2