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Chemistry

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Also known as: 946128-88-7, Ro5126766, Ro-5126766, Ch5126766, Ro-5126766 free base, Avutometinib

Molecular Formula

C₂₁H₁₈FN₅O₅S

Molecular Weight

471.5 g/mol

InChI Key

LMMJFBMMJUMSJS-UHFFFAOYSA-N

FDA UNII

D0D4252V97

Avutometinib is an orally bioavailable inhibitor of the serine/threonine protein kinases Raf and mitogen-activated protein kinase kinase (MAP2K, MAPK/ERK kinase, or MEK), with potential antineoplastic activity. Upon oral administration, avutometinib specifically targets, binds to and inhibits the kinase activities of Raf and MEK, resulting in the inhibition of Raf/MEK-mediated signal transduction pathways. This results in the inhibition of Raf/MEK-dependent tumor cell proliferation and survival. The RAS/RAF/MEK/extracellular signal-regulated kinase (ERK) signaling pathway is often dysregulated in human cancers and plays a key role in tumor cell proliferation, differentiation and survival.

1 2D Structure

Avutometinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[3-fluoro-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one

2.1.2 InChI

InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)

2.1.3 InChI Key

LMMJFBMMJUMSJS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)OC3=NC=CC=N3)CC4=C(C(=NC=C4)NS(=O)(=O)NC)F

2.2 Other Identifiers

2.2.1 UNII

D0D4252V97

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ch5126766

2. Ro5126766

2.3.2 Depositor-Supplied Synonyms

1. 946128-88-7

2. Ro5126766

3. Ro-5126766

4. Ch5126766

5. Ro-5126766 Free Base

6. Avutometinib

7. Ro 5126766

8. Ch-5126766

9. Rg-7304

10. Cki-27

11. Ro5126766(ch5126766)

12. Chebi:78825

13. Ro 5126766 - Bio-x

14. Vs-6766

15. Chembl3264002

16. Ro5126766 (ch5126766)

17. D0d4252v97

18. R-7304

19. N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2h-chromen-3-yl]methyl}pyridin-2-yl)-n'-methylsulfuric Diamide

20. Sulfamide, N-(3-fluoro-4-((4-methyl-2-oxo-7-(2-pyrimidinyloxy)-2h-1-benzopyran-3-yl)methyl)-2-pyridinyl)-n'-methyl-

21. 3wig

22. Chu

23. Avutometinib [inn]

24. Schembl960093

25. Unii-d0d4252v97

26. Gtpl11867

27. Bcp21067

28. Ex-a2151

29. Bdbm50010462

30. Nsc758248

31. Nsc800871

32. S7170

33. Zinc68247388

34. Akos030527032

35. Ccg-269457

36. Compound 1 [pmid: 24900832]

37. Cs-5254

38. Db15254

39. Nsc-758248

40. Nsc-800871

41. Sb16628

42. Ro 5126766 [who-dd]

43. Ac-35949

44. Da-40233

45. Hy-18652

46. Ch 5126766

47. Ft-0737411

48. A916428

49. Ro5126766; Ch5126766

50. Q27147976

51. Ro 5126766; Ro5126766; Ch5126766; Ch5126766; Ch 5126766

52. 3-[(2-((n-methylsulfamoyl)amino)-3-fluoropyridin-4-yl)methyl]-4-methyl-7-(pyrimidin-2-yloxy)-chromen-2-one

53. 3-[[3-fluoro-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one

54. N-(3-fluoro-4-((4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2h-chromen-3-yl)methyl)pyridin-2-yl)-n'-methylsulfamide

2.4 Create Date

2007-08-27

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₈FN₅O₅S
Molecular Weight	471.5 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	471.10126803 g/mol
Monoisotopic Mass	471.10126803 g/mol
Topological Polar Surface Area	141 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	845
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1