Structure

InChI Key QSFKGMJOKUZAJM-CNKDKAJDSA-M
Smiles CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]
InChI
InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+;

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H32BrNO2
Molecular Weight 362.35
AlogP 3.52
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 20.0

Bioactivity

Mechanism of Action Action Reference
Muscarinic acetylcholine receptor M1 antagonist ANTAGONIST PubMed PubMed Wikipedia
Protein: Muscarinic acetylcholine receptor M1

Description: Muscarinic acetylcholine receptor M1

Organism : Homo sapiens

P11229 ENSG00000168539
Protein: Muscarinic acetylcholine receptor M3

Description: Muscarinic acetylcholine receptor M3

Organism : Homo sapiens

P20309 ENSG00000133019
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 0.69 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -2.364 %
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 -0.15 % 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 -0.15 %

Cross References

Resources Reference
ChEBI 2739
ChEMBL CHEMBL1578
DrugBank DB00517
FDA SRS 62M960DHIL
KEGG C06830
SureChEMBL SCHEMBL250226
ZINC ZINC13454202