Also known as: Astx-029, Compound 15 [pmid: 34387469], Compound 15 (pmid: 34387469), 2h-isoindole-2-acetamide, 6-(5-chloro-2-((tetrahydro-2h-pyran-4-yl)amino)-4-pyrimidinyl)-n-((1s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl)-1,3-dihydro-alpha-methyl-1-oxo-, (alphar)-, 2h-isoindole-2-acetamide, 6-[5-chloro-2-[(tetrahydro-2h-pyran-4-yl)amino]-4-pyrimidinyl]-n-[(1s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-1,3-dihydro-alpha-methyl-1-oxo-, (alphar)-, Erk inhibitor astx029

Molecular Formula

C₂₉H₃₁ClFN₅O₅

Molecular Weight

584.0 g/mol

InChI Key

BVRGQPJKSKKGIH-PUAOIOHZSA-N

FDA UNII

14FDK6ISC9

Beroterkib Anhydrous is the anhydrous form of beroterkib, an orally bioavailable inhibitor of the extracellular signal-regulated kinases (ERK) 1 and 2, with potential antineoplastic activity. Upon administration, beroterkib specifically binds to and inhibits both ERK 1 and 2, thereby preventing the activation of mitogen-activated protein kinase (MAPK)/ERK-mediated signal transduction pathways. This results in the inhibition of ERK-dependent tumor cell proliferation and survival. The MAPK/ERK pathway is often upregulated in a variety of tumor cell types and plays a key role in the proliferation, differentiation and survival of tumor cells.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

2.1.2 InChI

InChI=1S/C29H31ClFN5O5/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1

2.1.3 InChI Key

BVRGQPJKSKKGIH-PUAOIOHZSA-N

2.2 Other Identifiers

2.2.1 UNII

14FDK6ISC9

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(6-(5-chloro-2-((oxan-4-yl)amino)pyrimidin-4-yl)-1-oxo-2,3-dihydro-1h-isoindol-2-yl)-n-(1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl)propanamide

2.3.2 Depositor-Supplied Synonyms

1. Astx-029

2. Compound 15 [pmid: 34387469]

3. Compound 15 (pmid: 34387469)

4. 2h-isoindole-2-acetamide, 6-(5-chloro-2-((tetrahydro-2h-pyran-4-yl)amino)-4-pyrimidinyl)-n-((1s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl)-1,3-dihydro-alpha-methyl-1-oxo-, (alphar)-

5. 2h-isoindole-2-acetamide, 6-[5-chloro-2-[(tetrahydro-2h-pyran-4-yl)amino]-4-pyrimidinyl]-n-[(1s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-1,3-dihydro-alpha-methyl-1-oxo-, (alphar)-

6. Erk Inhibitor Astx029

7. Erk 1/2 Inhibitor Astx029

8. Extracellular Signal-regulated Kinase Inhibitor Astx029

9. Extracellular Signal-regulated Kinase 1/2 Inhibitor Astx029

10. 2-(6-(5-chloro-2-((oxan-4-yl)amino)pyrimidin-4-yl)-1-oxo-2,3-dihydro-1h-isoindol-2-yl)-n-(1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl)propanamide

11. 2h-isoindole-2-acetamide, 6-(5-chloro-2-((tetrahydro-2h-pyran-4-yl)amino)-4-pyrimidinyl)-n-((1s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl)-1,3-dihydro-.alpha.-methyl-1-oxo-, (.alpha.r)-

12. 2095719-92-7

13. Erk1/2 Inhibitor 2

14. (alphar)-6-[5-chloro-2-[(tetrahydro-2h-pyran-4-yl)amino]-4-pyrimidinyl]-n-[(1s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-1,3-dihydro-alpha-methyl-1-oxo-2h-isoindole-2-acetamide

15. 14fdk6isc9

16. (2r)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1h-isoindol-2-yl]-n-[(1s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

17. Beroterkib

18. (r)-2-(6-(5-chloro-2-((tetrahydro-2h-pyran-4-yl)amino)pyrimidin-4-yl)-1-oxoisoindolin-2-yl)-n-((s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl)propanamide

19. (2~{r})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{h}-isoindol-2-yl]-~{n}-[(1~{s})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide

20. Beroterkib [inn]

21. Beroterkib Anhydrous

22. Unii-14fdk6isc9

23. Chembl4847260

24. Schembl18765557

25. Gtpl11727

26. Bdbm418007

27. Ex-a4375

28. Nsc836440

29. Us10457669, Example 685

30. Akos040759413

31. Erk1/2 Inhibitor 2(astx-029)?

32. Nsc-836440

33. Us10457669, Example 1083

34. Ac-36904

35. At-35029

36. Ts-09810

37. Hy-126288

38. Cs-0101412

39. G17546

40. (

41. Ar)-6-[5-chloro-2-[(tetrahydro-2h-pyran-4-yl)amino]-4-pyrimidinyl]-n-[(1s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-1,3-dihydro-

42. A-methyl-1-oxo-2h-isoindole-2-acetamide

43. (2r)-2-(6-(5-chloro-2-[(oxan-4-yl)amino]pyrimidin-4-yl)-1-oxo-2,3-dihydro-1h-isoindol-2-yl)-n-[(1s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

44. (2r)-2-(6-{5-chloro-2-[(oxan-4-yl)amino]pyrimidin-4-yl}-1,3-dihydro-2h-1-oxoisoindol-2-yl)-n-[(1s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

45. (2r)-2-{6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3h-isoindol-2-yl}-n-[(1s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

46. (r)-2-(6-{5-chloro-2-[(tetrahydro-2h-pyran-4-yl)amino]pyrimidin-4-yl}-1-oxoisoindolin-2-yl)-n-[(s)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propenamide

47. Ryw

2.4 Create Date

2017-08-04

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₁ClFN₅O₅
Molecular Weight	584.0 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	126
Heavy Atom Count	41
Formal Charge	0
Complexity	900
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Beroterkib

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