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Also known as: 1096708-71-2, Mln2480, Biib-024, Tak-580, Mln 2480, Mln-2480

Molecular Formula

C₁₇H₁₂Cl₂F₃N₇O₂S

Molecular Weight

506.3 g/mol

InChI Key

VWMJHAFYPMOMGF-ZCFIWIBFSA-N

FDA UNII

ZN90E4027M

Tovorafenib is an orally available inhibitor of wild-type and certain mutant forms of A-Raf, B-Raf and C-Raf protein kinases, with potential antineoplastic activity. Upon administration, tovorafenib inhibits Raf-mediated signal transduction pathways, which may lead to an inhibition of tumor cell growth. Raf protein kinases play a key role in the RAF/MEK/ERK signaling pathway, which is often deregulated in human cancers and plays a key role in tumor cell proliferation and survival.

1 2D Structure

Tak-580

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide

2.1.2 InChI

InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1

2.1.3 InChI Key

VWMJHAFYPMOMGF-ZCFIWIBFSA-N

2.1.4 Canonical SMILES

CC(C1=NC=C(S1)C(=O)NC2=NC=C(C(=C2)C(F)(F)F)Cl)NC(=O)C3=C(C(=NC=N3)N)Cl

2.1.5 Isomeric SMILES

C[C@H](C1=NC=C(S1)C(=O)NC2=NC=C(C(=C2)C(F)(F)F)Cl)NC(=O)C3=C(C(=NC=N3)N)Cl

2.2 Other Identifiers

2.2.1 UNII

ZN90E4027M

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-((1r)-1-((6-amino-5-chloropyrimidine-4-carbonyl)amino)ethyl)-n-(5-chloro-4-(trifluoromethyl)pyridin-2-yl)-1,3-thiazole-5-carboxamide

2. Mln 2480

3. Mln2480

4. Tak-580

2.3.2 Depositor-Supplied Synonyms

1. 1096708-71-2

2. Mln2480

3. Biib-024

4. Tak-580

5. Mln 2480

6. Mln-2480

7. Biib024

8. Tovorafenib

9. Biib 024

10. Day101

11. Tovorafenib [usan]

12. Tak-580 (mln2480)

13. Tak 580

14. Amg 2112819

15. Tak580

16. Zn90e4027m

17. 2-[(1r)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-n-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide

18. 6-amino-5-chloro-n-((1r)-1-(5-(((5-chloro-4-(trifluoromethyl)-2-pyridinyl)amino)carbonyl)-2-thiazolyl)ethyl)-4-pyrimidinecarboxamide

19. 6-amino-5-chloro-n-[(1r)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide

20. 4-pyrimidinecarboxamide, 6-amino-5-chloro-n-[(1r)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-

21. Unii-zn90e4027m

22. 4-pyrimidinecarboxamide, 6-amino-5-chloro-n-((1r)-1-(5-(((5-chloro-4-(trifluoromethyl)-2-pyridinyl)amino)carbonyl)-2-thiazolyl)ethyl]-

23. 6-amino-5-chloro-n-[(1r)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-4-pyrimidinecarboxamide

24. Qop

25. Tovorafenib [inn]

26. Gtpl9977

27. Schembl4206123

28. Chembl3348923

29. Tak 580 [who-dd]

30. Day-101

31. Dtxsid70149011

32. Ex-a940

33. Chebi:167672

34. 4-pyrimidinecarboxamide, 6-amino-5-chloro-n-((1r)-1-(5-(((5-chloro-4-(trifluoromethyl)-2-pyridinyl)amino)carbonyl)-2-thiazolyl)ethyl)-

35. Bcp13797

36. Mfcd22571730

37. Nsc766906

38. Nsc800798

39. S7121

40. Who 11985

41. Zinc43202464

42. Mln 2480(biib-024)

43. Akos027323782

44. Amg2112819

45. Ccg-269746

46. Cs-0751

47. Db15266

48. Nsc-766906

49. Nsc-800798

50. Amg-2112819

51. Ncgc00346458-01

52. Ncgc00346458-02

53. Example 10da [us20090036419]

54. Hy-15246

55. P13369

56. J-690031

57. Q27295775

58. (2z,3z)-bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile - Ethanol (1:1)

2.4 Create Date

2009-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₂Cl₂F₃N₇O₂S
Molecular Weight	506.3 g/mol
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	505.0102337 g/mol
Monoisotopic Mass	505.0102337 g/mol
Topological Polar Surface Area	164 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	695
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