Structure

InChI Key HDOZVRUNCMBHFH-UHFFFAOYSA-N
Smiles CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChI
InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18ClNOS
Molecular Weight 331.87
AlogP 4.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 12.47
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Binding affinity towards human 5-hydroxytryptamine 1 receptor None 330.0 nM
Binding affinity towards human serotonin 5-hydroxytryptamine 2A receptor None 0.91 nM
Binding affinity for human 5-hydroxytryptamine 2A receptor Homo sapiens 2.7 nM
Binding affinity towards human serotonin 5-hydroxytryptamine 2C receptor None 2.9 nM
Binding affinity towards human alpha-1 adrenergic receptor None 3.4 nM
Binding affinity towards human alpha-2 adrenergic receptor None 180.0 nM
Binding affinity towards human alpha-2 adrenergic receptor None 960.0 nM
Binding affinity towards human dopamine-4.2 receptor None 39.0 nM
Binding affinity towards human Dopamine receptor D2 None 13.0 nM
Binding affinity towards human D2 dopamine receptor. None 11.0 nM
Binding affinity against dopamine receptor D1 None 29.0 nM
Binding affinity towards human Dopamine receptor D1 None 84.0 nM
Binding affinity towards human dopamine receptor D4 None 39.0 nM
Binding affinity towards human dopamine receptor D3 None 6.4 nM
Binding affinity towards human Dopamine receptor D3 None 16.0 nM
Binding affinity towards human histamine H1 receptor None 3.4 nM
Binding affinity towards human H1 receptor None 0.62 nM
Binding affinity towards human muscarinic receptor None 550.0 nM
Antagonist activity at 5HT2A receptor None 0.5 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 9.54 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 8.752 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.19 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.19 %

Cross References

Resources Reference
ChEBI 32316
ChEMBL CHEMBL285802
DrugBank DB09225
DrugCentral 2875
FDA SRS U29O83JAZW
Guide to Pharmacology 103
PDB ZOT
PubChem 5736
SureChEMBL SCHEMBL114409
ZINC ZINC000000002264