Structure

InChI Key IIBYAHWJQTYFKB-UHFFFAOYSA-N
Smiles CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChI
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20ClNO4
Molecular Weight 361.83
AlogP 3.55
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 75.63
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

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

Description: Peroxisome proliferator-activated receptor gamma

Organism : Homo sapiens

P37231 ENSG00000132170
Protein: Peroxisome proliferator-activated receptor

Description: Peroxisome proliferator-activated receptor delta

Organism : Homo sapiens

Q03181 ENSG00000112033
Protein: Peroxisome proliferator-activated receptor

Description: Peroxisome proliferator-activated receptor alpha

Organism : Homo sapiens

Q07869 ENSG00000186951
Assay Description Organism Bioactivity Reference
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 72.82 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 74.47 %
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 2.8 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 5.317 %
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 0.18 % 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 0.18 %

Environmental Exposure

Countries
Germany
Hungary

Cross References

Resources Reference
ChEBI 47612
ChEMBL CHEMBL264374
DrugBank DB01393
DrugCentral 362
FDA SRS Y9449Q51XH
Human Metabolome Database HMDB0015465
Guide to Pharmacology 2668
PDB PEM
PharmGKB PA162364313
PubChem 39042
SureChEMBL SCHEMBL16299
ZINC ZINC000003956919