Synonyms
Status
Molecule Category UNKNOWN
UNII 8RW88Y506K
EPA CompTox DTXSID40673070

Structure

InChI Key MJUVRTYWUMPBTR-MRXNPFEDSA-N
Smiles CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
InChI
InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27F3N2O6
Molecular Weight 520.5
AlogP 3.4
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 113.18
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Bioactivity

Mechanism of Action Action Reference
Cystic fibrosis transmembrane conductance regulator positive modulator POSITIVE MODULATOR PubMed PubMed
Protein: Cystic fibrosis transmembrane conductance regulator

Description: Cystic fibrosis transmembrane conductance regulator

Organism : Homo sapiens

P13569 ENSG00000001626
Assay Description Organism Bioactivity Reference
Correction activity at CFTR F508 deletion mutant (unknown origin) expressed in mouse NIH/3T3 cells assessed as increase in cAMP/genistein-dependent current amplitude incubated for 10 mins at 37 degC by patch clamp method Homo sapiens 272.0 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 -1.16 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 3.48 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 8.403 %
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 0.13 % 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 % 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 0.13 %

Cross References

Resources Reference
ChEMBL CHEMBL3544914
DrugBank DB11712
DrugCentral 5276
FDA SRS 8RW88Y506K
Guide to Pharmacology 10199
PubChem 46199646
SureChEMBL SCHEMBL322362
ZINC ZINC000068206930