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Chemistry

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Also known as: 495399-09-2, Lipaglyn, Zyh1, Saroglitazar [inn], (s)-2-ethoxy-3-(4-(2-(2-methyl-5-(4-(methylthio)phenyl)-1h-pyrrol-1-yl)ethoxy)phenyl)propanoic acid, E0ymx3s4jd

Molecular Formula

C₂₅H₂₉NO₄S

Molecular Weight

439.6 g/mol

InChI Key

MRWFZSLZNUJVQW-DEOSSOPVSA-N

FDA UNII

E0YMX3S4JD

Saroglitazar has been investigated for the treatment of Fatty Liver.

1 2D Structure

Saroglitazar

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

2.1.2 InChI

InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1

2.1.3 InChI Key

MRWFZSLZNUJVQW-DEOSSOPVSA-N

2.1.4 Canonical SMILES

CCOC(CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)O

2.1.5 Isomeric SMILES

CCO[C@@H](CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

E0YMX3S4JD

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2s)-2-ethoxy-3-(4-(2-(2-methyl-5-(4-(methylsulfanyl)phenyl)-1h-pyrrol-1-yl(ethoxy)phenyl)propanoic Acid

2. (2s)-2-ethoxy-3-(4-(2-(2-methyl-5-(4-(methylsulfanyl)phenyl)-1h-pyrrol-1-yl(ethoxy)phenyl)propanoic Acid Magnesium Salt (2:1)

3. Alpha-ethoxy-4-(2-(2-methyl-5-(4-methylthio)phenyl))-1h-pyrrol-1-yl)ethoxy))benzenepropanoic Acid

4. Alpha-ethoxy-4-(2-(2-methyl-5-(4-methylthio)phenyl))-1h-pyrrol-1-yl)ethoxy))benzenepropanoic Acid Magnesium Salt

5. Lipaglyn

6. Saroglitazar Magnesium

7. Zyh1 Compound

2.3.2 Depositor-Supplied Synonyms

1. 495399-09-2

2. Lipaglyn

3. Zyh1

4. Saroglitazar [inn]

5. (s)-2-ethoxy-3-(4-(2-(2-methyl-5-(4-(methylthio)phenyl)-1h-pyrrol-1-yl)ethoxy)phenyl)propanoic Acid

6. E0ymx3s4jd

7. 495399-09-2 (free)

8. (2s)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic Acid

9. Unii-e0ymx3s4jd

10. Saroglitazarum

11. Saroglitazar [who-dd]

12. Chembl4297530

13. Schembl16346340

14. Dtxsid10197819

15. Chebi:134708

16. Bcp25470

17. Vua39909

18. Mfcd28502034

19. S9674

20. Cs-6149

21. Db13115

22. (2s)-2-ethoxy-3-(4-(2-(2-methyl-5-(4-(methylsulfanyl)phenyl)-1h-pyrrol-1-yl(ethoxy)phenyl)propanoic Acid

23. Hy-19937

24. P14958

25. A913988

26. Q15269693

27. (2s)-2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylthio)phenyl]-1h-pyrrol-1-yl}ethoxy)phenyl]propanoic Acid

28. (s)-alpha-ethoxy-4-[2-[-methyl-5-[4-(methylthio) Phenyl]-1h-pyrrol-1-yl]ethoxy]benzene-propanoic Acid

29. Benzenepropanoic Acid, .alpha.-ethoxy-4-(2-(2-methyl-5-(4-(methylthio)phenyl)-1h-pyrrol-1-yl)ethoxy)-, (.alpha.s)-

2.4 Create Date

2012-09-10

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₉NO₄S
Molecular Weight	439.6 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	439.18172958 g/mol
Monoisotopic Mass	439.18172958 g/mol
Topological Polar Surface Area	86 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	532
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