Molecular Details
DICL_CP_0323818
- 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0323818
PubChem CID
Molecular Formula
C16H13ClN2O Molecular Weight
284.746 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
AAOVKJBEBIDNHE-UHFFFAOYSA-N
InChI
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
IUPAC Name
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
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
33 35 0 0 0 0 0 0 0 0999 V2000
-3.0978 -1.6419 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2969 -0.9944 0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 0.348...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit gamma-1
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 5 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
20 ℃
Test Method
Binding assay
Test Species
rat
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
20
Rotatable Bonds
1
logP
3.1538
Complexity
81.81
TPSA (Ų)
32.67
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
3