seladelpar   Click here for help

GtoPdb Ligand ID: 11137

Synonyms: compound 3r [PMID: 17524639] | MBX-8025 | MBX8025
Compound class: Synthetic organic
Comment: Seladelpar (MBX-8025) is a clinical stage, selective PPARδ agonist [3] that was initially developed as a therapy for atherogenic dyslipidemia and nonalcoholic steatohepatitis (NASH).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 90.29
Molecular weight 444.12
XLogP 5.14
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc1ccc(c(c1)C)OCC(=O)O
Isomeric SMILES CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc1ccc(c(c1)C)OCC(=O)O
InChI InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1
InChI Key JWHYSEDOYMYMNM-QGZVFWFLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
International Nonproprietary Names Click here for help
INN number INN
10340 seladelpar
Synonyms Click here for help
compound 3r [PMID: 17524639] | MBX-8025 | MBX8025
Database Links Click here for help
BindingDB Ligand 50213714
CAS Registry No. 851528-79-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL230158
DrugBank Ligand DB12390
GtoPdb PubChem SID 434122197
PubChem CID 11236126
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