Structure

InChI Key CBEQULMOCCWAQT-WOJGMQOQSA-N
Smiles Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
InChI
InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N2
Molecular Weight 278.4
AlogP 3.92
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 16.13
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Potency against histamine H1 receptor on guinea pig ileum Cavia porcellus 0.1259 nM
Inhibition of [3H]mepyramine binding with histamine H1 receptor in guinea pig cerebellum membranes after 30 min Cavia porcellus 1.66 nM
Displacement of [3H]pyrilamine from histamine H1 receptor None 1.6 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 26.13 %
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 0.05 % 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 0.05 %

Related Entries

Cross References

Resources Reference
ChEBI 84116
ChEMBL CHEMBL855
DrugBank DB00427
DrugCentral 2763
FDA SRS 2L8T9S52QM
Human Metabolome Database HMDB0014571
Guide to Pharmacology 1228
PharmGKB PA451797
PubChem 5282443
SureChEMBL SCHEMBL4905
ZINC ZINC000012503099