Molecular Details
DICL_CP_0370339
- 7-cyclobutyl-3-(2,6-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0370339
PubChem CID
Molecular Formula
C19H17F2N7O Molecular Weight
397.389 g/mol
Synonyms/Alias
[233275-76-8; MK 0343; MRK-409; MK-0343; 7-Cyclobutyl-3-(2;6-difluorophenyl)-6-((1-methyl-1H-1;2;4-triazol-5-yl)methoxy)-[1;2;4]triazolo[4;3-b]pyridazine; 1;2;4-Triazolo(4;3-b)pyridazine; 7-cyclobutyl...
InChI Key
GOIFCXRIFSYPFG-UHFFFAOYSA-N
InChI
InChI=1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)...
IUPAC Name
7-cyclobutyl-3-(2,6-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine
CAS Number
233275-76-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
46 50 0 0 0 0 0 0 0 0999 V2000
-3.4867 1.6075 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 2.4994 0.6776 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4829 2.655...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-2
Uniprot Accession Number
Function
Agonist
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
EC50: 3.1 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
L(tk-) cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
benzodiazepine site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
29
Rotatable Bonds
5
logP
3.0445
Complexity
98.061
TPSA (Ų)
83.02
H-Bond Donors
0
H-Bond Acceptors
8
Ring Count
5