Structure

InChI Key PLCQGRYPOISRTQ-FCJDYXGNSA-L
Smiles C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChI
InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28FNa2O8P
Molecular Weight 516.41
AlogP 2.01
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 141.36
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 32.0

Bioactivity

Mechanism of Action Action Reference
Glucocorticoid receptor agonist AGONIST DailyMed
Protein: Glucocorticoid receptor

Description: Glucocorticoid receptor

Organism : Homo sapiens

P04150 ENSG00000113580
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 -1.11 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 29.69 %
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 0.23 % 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 0.23 %

Cross References

Resources Reference
ChEBI 4462
ChEMBL CHEMBL2021430
FDA SRS AI9376Y64P
SureChEMBL SCHEMBL7778