Molecular Details
DICL_CP_0343688
- 2-[2-(4-carboxyphenyl)ethyl]-5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0343688
PubChem CID
Molecular Formula
C17H15NO7 Molecular Weight
345.307 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
VJIHHWLYLHVKCJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H15NO7/c1-8-14(19)13(17(24)25)12(16(22)23)11(18-8)7-4-9-2-5-10(6-3-9)15(20)21/h2-3,5-6,1...
IUPAC Name
2-[2-(4-carboxyphenyl)ethyl]-5-hydroxy-6-methylpyridine-3,4-dicarboxylic 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
-3.6707 -0.5657 3.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 -0.3546 1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 -0.624...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 1
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 267 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
25
Rotatable Bonds
6
logP
1.9754
Complexity
85.3667
TPSA (Ų)
145.02
H-Bond Donors
4
H-Bond Acceptors
5
Ring Count
2