Molecular Details
DICL_CP_0434124
- 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_0434124
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
2.7743 -3.2553 -2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 -1.9022 -1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 -1.538...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 1
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 99 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
Holding Potential
Not specified
Temperature
37 ℃
Test Method
Ethidium accumulation assay
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
potential pain modulator
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