GW590735

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Synonyms
Status
Molecule Category Free-form
UNII QKY617BBX5

Structure

InChI Key ILUPZUOBHCUBKB-UHFFFAOYSA-N
Smiles Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChI
InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21F3N2O4S
Molecular Weight 478.49
AlogP 5.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 88.52
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Peroxisome proliferator-activated receptor alpha agonist AGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 1
4-20 - 170 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
4-15 - 170 - -
Mus musculus
15-20 - - - -

Target Conservation

Protein: Peroxisome proliferator-activated receptor alpha
Description: Peroxisome proliferator-activated receptor alpha
Organism : Homo sapiens
Q07869 ENSG00000186951

Cross References

Resources Reference
ChEMBL CHEMBL219586
DrugBank DB07215
FDA SRS QKY617BBX5
PDB 735
SureChEMBL SCHEMBL3673228
ZINC ZINC000016052349
CONTENTS