Molecular Details
DICL_CP_0322228
- 3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0322228
PubChem CID
Molecular Formula
C13H9F3N4 Molecular Weight
278.237 g/mol
Synonyms/Alias
[66548-69-4; CL 218872; 3-methyl-6-[3-(trifluoromethyl)phenyl]-[1;2;4]triazolo[4;3-b]pyridazine; CL-218872; 3-Methyl-6-(3-(trifluoromethyl)phenyl)-[1;2;4]triazolo[4;3-b]pyridazine; CI-218872; O7GR5XL5...
InChI Key
GUOQUXNJZHGPQF-UHFFFAOYSA-N
InChI
InChI=1S/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3
IUPAC Name
3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CAS Number
66548-69-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
29 31 0 0 0 0 0 0 0 0999 V2000
3.4983 -1.9843 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 -1.0492 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6131 -0.878...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 1620 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
4 °C
Test Method
Binding assay ([3H] Ro15-4513)
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
20
Rotatable Bonds
1
logP
3.1185
Complexity
65.957
TPSA (Ų)
43.08
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
3