Molecular Details
DICL_CP_0351009
- 7-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0351009
PubChem CID
Molecular Formula
C19H19N7O Molecular Weight
361.409 g/mol
Synonyms/Alias
[DKP4YGH6WN; TP-13; UNII-DKP4YGH6WN; CHEMBL375742; 202930-12-9; 1;2;4-Triazolo(4;3-b)pyridazine; 7-cyclobutyl-6-((1-methyl-1H-1;2;4-triazol-5-yl)methoxy)-3-phenyl-; 7-Cyclobutyl-6-((1-methyl-1H-1;2;4-...
InChI Key
VACJUKKURQMWHE-UHFFFAOYSA-N
InChI
InChI=1S/C19H19N7O/c1-25-17(20-12-21-25)11-27-19-15(13-8-5-9-13)10-16-22-23-18(26(16)24-19)14-6-3-2-...
IUPAC Name
7-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[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
-1.4415 3.7556 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6596 2.8572 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 1.548...
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: 0.17 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
27
Rotatable Bonds
5
logP
2.7663
Complexity
98.145
TPSA (Ų)
83.02
H-Bond Donors
0
H-Bond Acceptors
8
Ring Count
5