Molecular Details
DICL_CP_0328077
- 5-hydroxy-6-methyl-2-(2-phenylethyl)pyridine-3,4-dicarboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0328077
PubChem CID
Molecular Formula
C16H15NO5 Molecular Weight
301.298 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
KKYVRXLPMBWXMS-UHFFFAOYSA-N
InChI
InChI=1S/C16H15NO5/c1-9-14(18)13(16(21)22)12(15(19)20)11(17-9)8-7-10-5-3-2-4-6-10/h2-6,18H,7-8H2,1H3...
IUPAC Name
5-hydroxy-6-methyl-2-(2-phenylethyl)pyridine-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
37 38 0 0 0 0 0 0 0 0999 V2000
-3.4664 -1.5773 -2.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 -1.0832 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 -1.096...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 1
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 645 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
22
Rotatable Bonds
5
logP
2.2772
Complexity
78.4074
TPSA (Ų)
107.72
H-Bond Donors
3
H-Bond Acceptors
4
Ring Count
2