Molecular Details
DICL_CP_0362640
- 6-phenyl-9-(pyridin-2-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0362640
PubChem CID
Molecular Formula
C23H21N5O Molecular Weight
383.455 g/mol
Synonyms/Alias
[CHEMBL178942; SCHEMBL2646664; BDBM50162235; 6-phenyl-4;5;7;8-tetraazatetracyclo[9.2.2.02;10.03;7]pentadeca-2(10);3;5;8-tetraen-9-yl 2-pyridylmethyl ether]
InChI Key
HRJQUDZTLASEPW-UHFFFAOYSA-N
InChI
InChI=1S/C23H21N5O/c1-2-6-17(7-3-1)21-25-26-22-19-15-9-11-16(12-10-15)20(19)23(27-28(21)22)29-14-18-...
IUPAC Name
6-phenyl-9-(pyridin-2-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
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
50 55 0 0 0 0 0 0 0 0999 V2000
-1.2649 -4.1953 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2627 -3.8761 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 -2.910...
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: 12 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
4
logP
4.5201
Complexity
108.737
TPSA (Ų)
65.2
H-Bond Donors
0
H-Bond Acceptors
6
Ring Count
7