Molecular Details
DICL_CP_0358249
- 7-cyclopentyl-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_0358249
PubChem CID
Molecular Formula
C20H21N7O Molecular Weight
375.436 g/mol
Synonyms/Alias
[CHEMBL224561; SCHEMBL340891; BDBM50176772; 7-cyclopentyl-6-(2-methyl-2H-1;2;4-trizol-3-ylmethoxy)-3-phenyl-1;2;4-triazolo[4;3-b]pyridazine]
InChI Key
CMSKDYKEKYIJSD-UHFFFAOYSA-N
InChI
InChI=1S/C20H21N7O/c1-26-18(21-13-22-26)12-28-20-16(14-7-5-6-8-14)11-17-23-24-19(27(17)25-20)15-9-3-...
IUPAC Name
7-cyclopentyl-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
49 53 0 0 0 0 0 0 0 0999 V2000
-0.1024 4.4177 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7055 3.6523 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 2.489...
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: 0.34 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
28
Rotatable Bonds
5
logP
3.1564
Complexity
102.762
TPSA (Ų)
83.02
H-Bond Donors
0
H-Bond Acceptors
8
Ring Count
5