Synonyms
Status
Molecule Category UNKNOWN
UNII E0YMX3S4JD
EPA CompTox DTXSID10197819

Structure

InChI Key MRWFZSLZNUJVQW-DEOSSOPVSA-N
Smiles CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
InChI
InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H29NO4S
Molecular Weight 439.58
AlogP 5.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 60.69
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 31.0

Bioactivity

Mechanism of Action Action Reference
Peroxisome proliferator-activated receptor alpha agonist AGONIST PubMed PubMed PubMed
Protein: Peroxisome proliferator-activated receptor gamma

Description: Peroxisome proliferator-activated receptor gamma

Organism : Homo sapiens

P37231 ENSG00000132170
Protein: Peroxisome proliferator-activated receptor alpha

Description: Peroxisome proliferator-activated receptor alpha

Organism : Homo sapiens

Q07869 ENSG00000186951
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 13.63 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -8.894 %
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 -0.13 %

Cross References

Resources Reference
ChEBI 134708
ChEMBL CHEMBL4297530
DrugBank DB13115
DrugCentral 5047
FDA SRS E0YMX3S4JD
PDB EWR
PubChem 60151560
SureChEMBL SCHEMBL16346340