Molecular Details
DICL_CP_0354544
- 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_0354544
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
6.1712 3.7602 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9783 2.8678 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9654 1.552...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 0.77 nM
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 ([3H] Ro15-1788)
Test Species
L(tk-) cell
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