Structure

InChI Key CIWBQSYVNNPZIQ-XYWKZLDCSA-N
Smiles CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChI
InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H37FO7
Molecular Weight 504.6
AlogP 3.82
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 106.97
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 36.0

Bioactivity

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

Description: Glucocorticoid receptor

Organism : Homo sapiens

P04150 ENSG00000113580
Assay Description Organism Bioactivity Reference
Competitive displacement of [3H]dexamethasone from glucocorticoid receptor of rat liver cytosol Rattus norvegicus 5.25 nM
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 -6.86 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 9.548 %
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 0.07 % 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 0.07 %

Cross References

Resources Reference
ChEBI 31276
ChEMBL CHEMBL1200384
DrugCentral 353
FDA SRS 826Y60901U
KEGG D01637
PubChem 21800
SureChEMBL SCHEMBL7519
ZINC ZINC000004212137