Structure

InChI Key VRYMTAVOXVTQEF-UHFFFAOYSA-N
Smiles CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChI
InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H25NO3
Molecular Weight 279.38
AlogP 2.98
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 38.77
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 20.0

Bioactivity

Mechanism of Action Action Reference
Adrenergic receptor alpha antagonist ANTAGONIST PubMed
Protein: Adrenergic receptor alpha

Description: Alpha-2A adrenergic receptor

Organism : Homo sapiens

P08913 ENSG00000150594
Protein: Adrenergic receptor alpha

Description: Alpha-2B adrenergic receptor

Organism : Homo sapiens

P18089 ENSG00000274286
Protein: Adrenergic receptor alpha

Description: Alpha-2C adrenergic receptor

Organism : Homo sapiens

P18825 ENSG00000184160
Protein: Adrenergic receptor alpha

Description: Alpha-1D adrenergic receptor

Organism : Homo sapiens

P25100 ENSG00000171873
Protein: Adrenergic receptor alpha

Description: Alpha-1A adrenergic receptor

Organism : Homo sapiens

P35348 ENSG00000120907
Protein: Adrenergic receptor alpha

Description: Alpha-1B adrenergic receptor

Organism : Homo sapiens

P35368 ENSG00000170214
Assay Description Organism Bioactivity Reference
In vitro relative blocking action (pA2) of the post-synaptic Alpha-1 adrenergic receptor from rat and rabbit aorta Canis lupus familiaris 31.62 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 15.02 %
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 0.17 % 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 0.17 %

Cross References

Resources Reference
ChEBI 94754
ChEMBL CHEMBL159226
DrugBank DB09205
DrugCentral 1855
FDA SRS PW8QYA7KI0
PubChem 4260
SureChEMBL SCHEMBL456546
ZINC ZINC000000057401