Structure

InChI Key YOEWQQVKRJEPAE-UHFFFAOYSA-L
Smiles C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
InChI
InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H30Cl2N2O4
Molecular Weight 361.31
AlogP 0.27
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 9.0
Polar Surface Area 52.6
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 20.0

Bioactivity

Mechanism of Action Action Reference
Muscle-type nicotinic acetylcholine receptor agonist AGONIST ISBN
Assay Description Organism Bioactivity Reference
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 -0.5 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 10.2 %
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 -0.12 % 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 -0.12 %

Cross References

Resources Reference
ChEBI 61219
ChEMBL CHEMBL983
FDA SRS I9L0DDD30I
Guide to Pharmacology 4004
KEGG C07546
PDB SCK
PubChem 22475
SureChEMBL SCHEMBL41536
ZINC ZINC01530820