Seladelpar

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Also known as: 851528-79-5, Mbx-8025, Seladelpar [inn], Seladelpar [usan], Rwj-800025, Chembl230158

Molecular Formula

C₂₁H₂₃F₃O₅S

Molecular Weight

444.5 g/mol

InChI Key

JWHYSEDOYMYMNM-QGZVFWFLSA-N

FDA UNII

7C00L34NB9

Seladelpar (MBX-8025) has been used in trials studying the treatment of Hyperlipidemia.

1 2D Structure

Seladelpar

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid

2.1.2 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

2.1.3 InChI Key

JWHYSEDOYMYMNM-QGZVFWFLSA-N

2.1.4 Canonical SMILES

CCOC(COC1=CC=C(C=C1)C(F)(F)F)CSC2=CC(=C(C=C2)OCC(=O)O)C

2.1.5 Isomeric SMILES

CCO[C@H](COC1=CC=C(C=C1)C(F)(F)F)CSC2=CC(=C(C=C2)OCC(=O)O)C

2.2 Other Identifiers

2.2.1 UNII

7C00L34NB9

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (4-(((2r)-2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)sulfanyl)-2-methylphenoxy)acetic Acid

2.3.2 Depositor-Supplied Synonyms

1. 851528-79-5

2. Mbx-8025

3. Seladelpar [inn]

4. Seladelpar [usan]

5. Rwj-800025

6. Chembl230158

7. 7c00l34nb9

8. Mbx 8025

9. 851528-79-5 (free Base)

10. (r)-2-(4-((2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenoxy)acetic Acid

11. (+)-mbx-8025

12. ((4-(((2r)-2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenyl)oxy)acetic Acid

13. 2-[4-[(2r)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic Acid

14. Acetic Acid, (4-(((2r)-2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenoxy)-

15. Acetic Acid, 2-(4-(((2r)-2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenoxy)-

16. Seladelpar (usan/inn)

17. Seladelpar [usan:inn]

18. Seladelpar [who-dd]

19. Schembl392331

20. Unii-7c00l34nb9

21. Gtpl11137

22. Mbx8025

23. Dtxsid001045332

24. Bjb52879

25. Ex-a1512

26. Bdbm50213714

27. Akos037649258

28. Db12390

29. Compound 3r [pmid: 17524639]

30. Ac-36246

31. Bs-17646

32. Hy-19522

33. Mbx-8025; Rwj-800025

34. Cs-0015622

35. C76734

36. D11256

37. A914807

38. Q27268037

39. (r)-2-(4-(2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic Acid

40. (4-(((2r)-2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)sulfanyl)-2-methylphenoxy)acetic Acid Peroxisome Proliferator Activated Receptor (ppar) Agonist,antihyperlipidaemic

41. (r)-2-(4-((2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)-thio)-2-methylphenoxy)acetic Acid

42. Acetic Acid, (4-(((2r)-2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenoxy)- ((4-(((2r)-2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenyl)oxy)acetic Acid

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃F₃O₅S
Molecular Weight	444.5 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	444.12182949 g/mol
Monoisotopic Mass	444.12182949 g/mol
Topological Polar Surface Area	90.3 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	511
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Treatment of primary biliary cholangitis

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Hypolipidemic Agents

Substances that lower the levels of certain LIPIDS in the BLOOD. They are used to treat HYPERLIPIDEMIAS. (See all compounds classified as Hypolipidemic Agents.)