Molecular Details
DICL_CP_0360424
- 3,7-diphenyl-6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0360424
PubChem CID
Molecular Formula
C23H17N5O Molecular Weight
379.423 g/mol
Synonyms/Alias
[202929-20-2; CHEMBL224134; 3;7-diphenyl-6-(2-pyridyl)methyloxy-1;2;4-triazolo[4;3-b]pyridazine; SCHEMBL340810; DTXSID00432761; BDBM50176770; DA-08460; 3;7-diphenyl-6-(pyridin-2-ylmethoxy)-[1;2;4]tria...
InChI Key
OIVNHVRINWMDTH-UHFFFAOYSA-N
InChI
InChI=1S/C23H17N5O/c1-3-9-17(10-4-1)20-15-21-25-26-22(18-11-5-2-6-12-18)28(21)27-23(20)29-16-19-13-7...
IUPAC Name
3,7-diphenyl-6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine
CAS Number
202929-20-2
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
-4.1158 3.6954 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1778 3.8485 -2.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 3.314...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-3
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 1.8 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
potent anxiolytic activity
References
Computed Properties
Heavy Atom Count
29
Rotatable Bonds
5
logP
4.4323
Complexity
110.223
TPSA (Ų)
65.2
H-Bond Donors
0
H-Bond Acceptors
6
Ring Count
5