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Chemistry

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Also known as: 848259-27-8, Pemafibrate [inn], (r)-k-13675, K-13675, (r)-, (r)-2-(3-((benzo[d]oxazol-2-yl(3-(4-methoxyphenoxy)propyl)amino)methyl)phenoxy)butanoic acid, Chembl247951

Molecular Formula

C₂₈H₃₀N₂O₆

Molecular Weight

490.5 g/mol

InChI Key

ZHKNLJLMDFQVHJ-RUZDIDTESA-N

FDA UNII

17VGG92R23

Pemafibrate is under investigation in clinical trial NCT03350165 (A Study of Pemafibrate in Patients With Nonalcoholic Fatty Liver Disease (NAFLD)).

1 2D Structure

Pemafibrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid

2.1.2 InChI

InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1

2.1.3 InChI Key

ZHKNLJLMDFQVHJ-RUZDIDTESA-N

2.1.4 Canonical SMILES

CCC(C(=O)O)OC1=CC=CC(=C1)CN(CCCOC2=CC=C(C=C2)OC)C3=NC4=CC=CC=C4O3

2.1.5 Isomeric SMILES

CC[C@H](C(=O)O)OC1=CC=CC(=C1)CN(CCCOC2=CC=C(C=C2)OC)C3=NC4=CC=CC=C4O3

2.2 Other Identifiers

2.2.1 UNII

17VGG92R23

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (r)-2-(3-((benzoxazol-2-yl-d4 (3-(4-methoxyphenoxy-d7)propyl)amino)methyl)phenoxy) Butanoic Acid

2. K 13675

3. K-13675

4. K-13675-d11

5. K-13675-d7

6. K13675

2.3.2 Depositor-Supplied Synonyms

1. 848259-27-8

2. Pemafibrate [inn]

3. (r)-k-13675

4. K-13675, (r)-

5. (r)-2-(3-((benzo[d]oxazol-2-yl(3-(4-methoxyphenoxy)propyl)amino)methyl)phenoxy)butanoic Acid

6. Chembl247951

7. Cas#848259-27-8

8. 17vgg92r23

9. Pemafibrate (jan)

10. Pemafibrate [jan]

11. (2r)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic Acid

12. (2~{r})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic Acid

13. Unii-17vgg92r23

14. Parmodia (tn)

15. P7f

16. Pemafibrate [mi]

17. K-877

18. (r)-k 13675

19. Pemafibrate [who-dd]

20. Schembl2766188

21. Dtxsid00233891

22. Glxc-25532

23. Bcp20864

24. Ex-a1919

25. Yib25927

26. Bdbm50214899

27. Cs-6084

28. Db15212

29. Ac-36249

30. Hy-17618

31. D10711

32. A914970

33. (r)-k-13675(r)-k-13675

34. Q27251943

35. K-877; (r)-k 13675; Cs-2768

36. K-877; K877; K 877; (r)-k 13675; (r)-k13675; (r)k-13675

37. (r)-2-(3-((n-(benzoxazol-2-yl)-n-(3-(4-methoxyphenoxy)propyl)amino)methyl)phenoxy)butanoic Acid

38. (r)-2-[3-[n-(benzoxazol-2-yl)-n-(3-(4-methoxyphenoxy)propyl)aminomethyl]phenoxy]butyric Acid

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₀N₂O₆
Molecular Weight	490.5 g/mol
XLogP3	6.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Exact Mass	490.21038668 g/mol
Monoisotopic Mass	490.21038668 g/mol
Topological Polar Surface Area	94.3 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	658
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