Molecular Details
DICL_CP_0354546
- 3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0354546
PubChem CID
Molecular Formula
C17H20N8O2 Molecular Weight
368.401 g/mol
Synonyms/Alias
[MRK-016; MRK 016; 783331-24-8; 342652-67-9; MRK016; TXZ4DVJ9MF; 3-[3-tert-butyl-2-[(2-methyl-1;2;4-triazol-3-yl)methoxy]pyrazolo[1;5-d][1;2;4]triazin-7-yl]-5-methyl-1;2-oxazole; CHEMBL363211; 3-(1;1-...
InChI Key
QYSYOGCIDRANAR-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(...
IUPAC Name
3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole
CAS Number
783331-24-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
47 50 0 0 0 0 0 0 0 0999 V2000
6.2345 -3.6699 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -2.7996 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 -1.432...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-5
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 15 ng/ml nM
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
Extracellular domain
Binding Site Residue
Benzodiazepine binding site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
4
logP
2.0927
Complexity
95.051
TPSA (Ų)
109.05
H-Bond Donors
0
H-Bond Acceptors
10
Ring Count
4