Structure

InChI Key DAYKLWSKQJBGCS-NRFANRHFSA-N
Smiles CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChI
InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23NO5S
Molecular Weight 437.52
AlogP 5.13
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 81.79
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 31.0

Bioactivity

Mechanism of Action Action Reference
Peroxisome proliferator-activated receptor alpha agonist AGONIST Wikipedia 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
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells Homo sapiens 38.0 nM
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay Homo sapiens 19.0 nM
Agonist activity at human PPARalpha by luciferase reporter transactivation assay Homo sapiens 50.0 nM
Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay Homo sapiens 21.0 nM
Agonist activity at PPARdelta by luciferase reporter transactivation assay None 53.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL519504
DrugBank DB08915
FDA SRS 41T4OAG59U
Guide to Pharmacology 7405
PDB RO7
PubChem 10274777
SureChEMBL SCHEMBL482284
ZINC ZINC000049573657