Molecular Details
DICL_CP_0322239
- 3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0322239
PubChem CID
Molecular Formula
C13H9F3N4 Molecular Weight
278.237 g/mol
Synonyms/Alias
Two binding sites: the value of Ki was one binding site
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
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
20 22 0 0 0 0 0 0 0 0999 V2000
-3.3555 3.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7691 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1786 1...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-3 (Anti)
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 67.5 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
25 ℃
Test Method
Binding assay ([3H] FMZ)
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
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