Molecular Details
DICL_CP_0317576
- 4-(phenoxymethyl)-1-phenyltriazole
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0317576
PubChem CID
Molecular Formula
C15H13N3O Molecular Weight
251.289 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
YAMKQOLLUFRTQD-UHFFFAOYSA-N
InChI
InChI=1S/C15H13N3O/c1-3-7-14(8-4-1)18-11-13(16-17-18)12-19-15-9-5-2-6-10-15/h1-11H,12H2
IUPAC Name
4-(phenoxymethyl)-1-phenyltriazole
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
32 34 0 0 0 0 0 0 0 0999 V2000
-1.3149 -0.4020 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -0.3780 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 -0.075...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 8 subunit alpha
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 28500 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
−100 to 10 mV mV
Temperature
20-22 ℃
Test Method
Patch-clamping
Test Species
Human Embryonic Kidney (HEK 293) cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
19
Rotatable Bonds
4
logP
2.8463
Complexity
72.133
TPSA (Ų)
39.94
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
3