FIRATEGRAST

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category UNKNOWN
UNII OJY3SK9H5F
EPA CompTox DTXSID00433031

Structure

InChI Key YLFZHHDVRSYTKT-NRFANRHFSA-N
Smiles CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1
InChI
InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27F2NO6
Molecular Weight 499.51
AlogP 4.61
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 94.09
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 36.0

Bioactivity

Mechanism of Action Action Reference
Integrin alpha-4/beta-1 antagonist ANTAGONIST PubMed
Protein: Integrin alpha-4/beta-7
Description: Integrin alpha-4
Organism : Homo sapiens
P13612 ENSG00000115232
Protein: Integrin alpha-4/beta-7
Description: Integrin beta-7
Organism : Homo sapiens
P26010 ENSG00000139626
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 -3.88 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 10.06 %
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 0.0 % 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 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2104967
DrugBank DB12732
FDA SRS OJY3SK9H5F
PubChem 9935681
SureChEMBL SCHEMBL918399
ZINC ZINC000030691369
CONTENTS