Structure

InChI Key IHHXIUAEPKVVII-ZSCHJXSPSA-N
Smiles CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O
InChI
InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H32N2O4
Molecular Weight 352.48
AlogP 3.07
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 37.3
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 15.0

Bioactivity

Mechanism of Action Action Reference
Cyclooxygenase inhibitor INHIBITOR FDA Wikipedia
Protein: Cyclooxygenase

Description: Prostaglandin G/H synthase 1

Organism : Homo sapiens

P23219 ENSG00000095303
Protein: Cyclooxygenase

Description: Prostaglandin G/H synthase 2

Organism : Homo sapiens

P35354 ENSG00000073756
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 -6.67 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 4.996 %
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 0.02 % 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 0.02 %

Cross References

Resources Reference
ChEMBL CHEMBL1201141
FDA SRS N01ORX9D6S
SureChEMBL SCHEMBL44617