Molecular Details
DICL_CP_0366090
- 7-cyclohexyl-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_0366090
PubChem CID
Molecular Formula
C21H23N7O Molecular Weight
389.463 g/mol
Synonyms/Alias
[CHEMBL224608; SCHEMBL340743; BDBM50176775; 7-cyclohexyl-6-(2-methyl-2H-1;2;4-triazol-3-yl-methoxy)-3-phenyl-1;2;4-triazolo[4;3-b]pyridazine]
InChI Key
YLPHFEFMBAMSKS-UHFFFAOYSA-N
InChI
InChI=1S/C21H23N7O/c1-27-19(22-14-23-27)13-29-21-17(15-8-4-2-5-9-15)12-18-24-25-20(28(18)26-21)16-10...
IUPAC Name
7-cyclohexyl-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-3-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
52 56 0 0 0 0 0 0 0 0999 V2000
-1.4656 4.8808 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 4.0380 -0.5458 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 2.701...
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: 4.8 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
3.5465
Complexity
107.379
TPSA (Ų)
83.02
H-Bond Donors
0
H-Bond Acceptors
8
Ring Count
5