Molecular Details
DICL_CP_0335733
- 7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0335733
PubChem CID
Molecular Formula
C15H11Cl2NOS Molecular Weight
324.232 g/mol
Synonyms/Alias
[75450-34-9; CGP 37157; CGP37157; CGP-37157; 7-Chloro-5-(2-chlorophenyl)-1;5-dihydro-4;1-benzothiazepin-2(3H)-one; CHEMBL1495071; 7-chloro-5-(2-chlorophenyl)-1;5-dihydro-4;1-benzothiazepin-2-one; C15H...
InChI Key
KQEPIRKXSUIUTH-UHFFFAOYSA-N
InChI
InChI=1S/C15H11Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,15H,8H2,(H,18...
IUPAC Name
7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CAS Number
75450-34-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
31 33 0 0 0 0 0 0 0 0999 V2000
-0.8616 3.1272 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 2.5300 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9922 3.160...
Experimental Data
Activity Data
Target Ion Channel
Ryanodine receptor 1
Uniprot Accession Number
Function
Agonist
Species
Oryctolagus cuniculus (Rabbit)
IC50
N/A (Not available)
EC50
EC50: >100000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not mention mV
Temperature
37 °C
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
20
Rotatable Bonds
1
logP
4.7681
Complexity
85.8347
TPSA (Ų)
29.1
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
3