Structure

InChI Key MWHXMIASLKXGBU-RNCYCKTQSA-N
Smiles CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O
InChI
InChI=1S/C26H37NO3.C4H4O4/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;5-3(6)1-2-4(7)8/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H41NO7
Molecular Weight 527.66
AlogP 5.38
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 49.77
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 30.0

Bioactivity

Mechanism of Action Action Reference
Muscarinic acetylcholine receptor M2 antagonist ANTAGONIST ISBN PubMed PubMed DailyMed
Protein: Muscarinic acetylcholine receptor M2

Description: Muscarinic acetylcholine receptor M2

Organism : Homo sapiens

P08172 ENSG00000181072
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 4.83 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -16.38 %
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 -0.01 % 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 -0.01 %

Cross References

Resources Reference
ChEMBL CHEMBL1201765
FDA SRS EOS72165S7
PubChem 9849808
SureChEMBL SCHEMBL814971