Pimasertib

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Also known as: 1236699-92-5, As703026, As-703026, Pimasertib (as-703026), As 703026, Msc1936369b

Molecular Formula

C₁₅H₁₅FIN₃O₃

Molecular Weight

431.20 g/mol

InChI Key

VIUAUNHCRHHYNE-JTQLQIEISA-N

FDA UNII

6ON9RK82AL

Pimasertib is an orally bioavailable small-molecule inhibitor of MEK1 and MEK2 (MEK1/2) with potential antineoplastic activity. Pimasertib selectively binds to and inhibits the activity of MEK1/2, preventing the activation of MEK1/2-dependent effector proteins and transcription factors, which may result in the inhibition of growth factor-mediated cell signaling and tumor cell proliferation. MEK1/2 (MAP2K1/K2) are dual-specificity threonine/tyrosine kinases that play key roles in the activation of the RAS/RAF/MEK/ERK pathway and are often upregulated in a variety of tumor cell types.

1 2D Structure

Pimasertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide

2.1.2 InChI

InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1

2.1.3 InChI Key

VIUAUNHCRHHYNE-JTQLQIEISA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1I)F)NC2=C(C=CN=C2)C(=O)NCC(CO)O

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1I)F)NC2=C(C=CN=C2)C(=O)NC[C@@H](CO)O

2.2 Other Identifiers

2.2.1 UNII

6ON9RK82AL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. As 703026

2. As-703026

3. As703026

4. Msc-1236369b

5. N-(2,3-dihydroxypropyl)-1-((2-fluoro-4-iodophenyl)amino)isonicotinamide

2.3.2 Depositor-Supplied Synonyms

1. 1236699-92-5

2. As703026

3. As-703026

4. Pimasertib (as-703026)

5. As 703026

6. Msc1936369b

7. 1204531-26-9

8. Msc-1936369

9. 6on9rk82al

10. Msc1936369a

11. Msc-1936369a

12. Sar 245509

13. Emd 1036239

14. Emd-1036239

15. (s)-n-(2,3-dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)isonicotinamide

16. 4-pyridinecarboxamide, N-((2s)-2,3-dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)-

17. N-((2s)-2,3-dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)pyridine-4-carboxamide

18. N-[(2s)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodo-anilino)pyridine-4-carboxamide

19. N-[(2s)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide

20. G-02443714

21. (s)-n-(2,3-dihydroxypropyl)-3-(2-fluoro-4-iodophenylamino)isonicotinamide

22. (s)-n-(2,3-dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)isonicotinamide.

23. 4-pyridinecarboxamide, N-[(2s)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]-

24. Pimasertib [inn]

25. Pimasertib [usan:inn]

26. Unii-6on9rk82al

27. N-[(2s)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide

28. Pimasertib (usan/inn)

29. Pimasertib [usan]

30. Pimasertib; As703026

31. N-[(2s)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]-4-pyridinecarboxamide

32. Pimasertib [who-dd]

33. Mls006010177

34. Gtpl7872

35. Schembl2720659

36. Chembl2107832

37. Chebi:94793

38. Dtxsid40152870

39. Ex-a403

40. Bcpp000386

41. Bcp02094

42. Bdbm50014412

43. Nsc755763

44. Nsc800854

45. Zinc38226009

46. Akos022186348

47. Bcp9000325

48. Ccg-269018

49. Cs-0198

50. Db14904

51. Nsc-755763

52. Nsc-800854

53. Ncgc00346530-01

54. Ac-32862

55. As-16324

56. Hy-12042

57. Smr004701285

58. As703026,msc1936369b

59. Sw219691-1

60. C71933

61. D10426

62. A857420

63. J-523298

64. Brd-k89014967-001-01-9

65. Q27088393

66. As7030261236699-92-5

67. As-703026;n-[(2s)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]-4-pyridinecarboxamide;as-703026

2.4 Create Date

2009-09-14

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₅FIN₃O₃
Molecular Weight	431.20 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	431.01422 g/mol
Monoisotopic Mass	431.01422 g/mol
Topological Polar Surface Area	94.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	391
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