Structure

InChI Key QSRVZCCJDKYRRF-YDALLXLXSA-N
Smiles CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl
InChI
InChI=1S/C12H17NO4.ClH/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8;/h4-6,14-15H,3,7,13H2,1-2H3;1H/t12-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18ClNO4
Molecular Weight 275.73
AlogP 0.92
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 92.78
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Bioactivity

Mechanism of Action Action Reference
Adrenergic receptor alpha-2 agonist AGONIST DailyMed Wikipedia
Protein: Adrenergic receptor alpha-2

Description: Alpha-2A adrenergic receptor

Organism : Homo sapiens

P08913 ENSG00000150594
Protein: Adrenergic receptor alpha-2

Description: Alpha-2B adrenergic receptor

Organism : Homo sapiens

P18089 ENSG00000274286
Protein: Adrenergic receptor alpha-2

Description: Alpha-2C adrenergic receptor

Organism : Homo sapiens

P18825 ENSG00000184160
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 7.89 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 2.645 %
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 -0.04 % 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 -0.04 %

Cross References

Resources Reference
ChEMBL CHEMBL1200432
FDA SRS 7PX435DN5A
PubChem 17276
SureChEMBL SCHEMBL41131