Synonyms
Status
Molecule Category Free-form
ATC R03AC16 R03CC08
UNII X7I3EMM5K0

Structure

InChI Key FKNXQNWAXFXVNW-UHFFFAOYSA-N
Smiles CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChI
InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22N2O3
Molecular Weight 290.36
AlogP 2.04
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 85.35
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 21.0

Bioactivity

Mechanism of Action Action Reference
Beta-2 adrenergic receptor agonist AGONIST PubMed PubMed
Protein: Beta-2 adrenergic receptor

Description: Beta-2 adrenergic receptor

Organism : Homo sapiens

P07550 ENSG00000169252
Assay Description Organism Bioactivity Reference
Binding affinity to beta-2 adrenergic receptor (unknown origin) at 1 to 10000 nM Homo sapiens 79.43 nM
Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells Homo sapiens 33.0 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 16.27 %
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 %

Related Entries

Cross References

Resources Reference
ChEBI 91585
ChEMBL CHEMBL160519
FDA SRS X7I3EMM5K0
Guide to Pharmacology 3464
PubChem 688563
SureChEMBL SCHEMBL4632