Molecular Details
DICL_CP_0316496
- 1-(8-phenyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)ethan-1-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316496
PubChem CID
N/A (Not available)
Molecular Formula
C13H14N4O Molecular Weight
242.282 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
SVZOWSCVPFVUTL-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N4O/c1-10(18)17-8-7-16-9-14-15-13(16)12(17)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3
IUPAC Name
1-(8-phenyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)ethan-1-one
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
0.4561 3.0657 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5379 1.5743 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 0.695...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 7
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: >10000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
good blood-brain barrier permeability
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
1
logP
1.2296
Complexity
65.694
TPSA (Ų)
51.02
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
3