Molecular Details
DICL_CP_0330471
- 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0330471
PubChem CID
Molecular Formula
C17H13ClN4 Molecular Weight
308.772 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
VREFGVBLTWBCJP-UHFFFAOYSA-N
InChI
InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2...
IUPAC Name
8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
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
22 25 0 0 0 0 0 0 0 0999 V2000
-4.4825 1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9409 0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7543 -1...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-1
Uniprot Accession Number
Function
Positive Allosteric Modulator
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 19.6 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay ([3H]RO7239181)
Test Species
HEK293 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
DOI
N/A (Not available)
URL
N/A (Not available)
PMID
N/A (Not available)
Patent
US20240270744
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
1
logP
3.5801
Complexity
86.891
TPSA (Ų)
43.07
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
4