Molecular Details
DICL_CP_0351906
- 7-tert-butyl-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_0351906
PubChem CID
Molecular Formula
C19H21N7O Molecular Weight
363.425 g/mol
Synonyms/Alias
[CHEMBL225631; SCHEMBL341860; BDBM50176773; 7-tert-butyl-6-(2-methyl-2H-1;2;4-trizol-3-ylmethoxy)-3-phenyl-1;2;4-triazolo[4;3-b]pyridazine]
InChI Key
CUCYVGNNTAIIAN-UHFFFAOYSA-N
InChI
InChI=1S/C19H21N7O/c1-19(2,3)14-10-15-22-23-17(13-8-6-5-7-9-13)26(15)24-18(14)27-11-16-20-12-21-25(1...
IUPAC Name
7-tert-butyl-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CAS Number
252977-51-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
48 51 0 0 0 0 0 0 0 0999 V2000
-3.4070 -1.7562 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 -2.6219 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 -2.708...
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: 0.14 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
4
logP
2.7963
Complexity
100.253
TPSA (Ų)
83.02
H-Bond Donors
0
H-Bond Acceptors
8
Ring Count
4