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Chemistry

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Also known as: 1374640-70-6, Co-1686, Avl-301, Cnx-419, N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide, Co-1686 (avl-301)
Molecular Formula
C27H28F3N7O3
Molecular Weight
555.6  g/mol
InChI Key
HUFOZJXAKZVRNJ-UHFFFAOYSA-N
FDA UNII
72AH61702G

Rociletinib
Rociletinib is an orally available small molecule, irreversible inhibitor of epidermal growth factor receptor (EGFR) with potential antineoplastic activity. Rociletinib binds to and inhibits mutant forms of EGFR, including T790M, thereby leading to cell death of resistant tumor cells. Compared to other EGFR inhibitors, CO-1686 inhibits T790M, a secondary acquired resistance mutation, as well as other mutant EGFRs and may have therapeutic benefits in tumors with T790M-mediated resistance to other EGFR tyrosine kinase inhibitors. This agent shows minimal activity against wild-type EGFR, hence does not cause certain dose-limiting toxicities.
1 2D Structure

Rociletinib

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
2.1.2 InChI
InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
2.1.3 InChI Key
HUFOZJXAKZVRNJ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC
2.2 Other Identifiers
2.2.1 UNII
72AH61702G
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Co-1686

2.3.2 Depositor-Supplied Synonyms

1. 1374640-70-6

2. Co-1686

3. Avl-301

4. Cnx-419

5. N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide

6. Co-1686 (avl-301)

7. N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)prop-2-enamide

8. Cs-1631

9. Rociletinib (co-1686)

10. 72ah61702g

11. N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

12. Rociletinib (co-1686, Avl-301)

13. Co1686

14. Rociletinib [usan:inn]

15. Unii-72ah61702g

16. Rociletinib [usan]

17. Co 1686

18. Rociletinib [inn]

19. Co-1686(rociletinib)

20. Rociletinib (usan/inn)

21. Rociletinib; Co-1686

22. Rociletinib(avl-301,cnx-419,co-1686)

23. Rociletinib [who-dd]

24. Gtpl7966

25. Schembl4177736

26. Chembl3545308

27. Amy9218

28. Ex-a228

29. Bdbm149404

30. Dtxsid801025958

31. Hms3653g08

32. Bcp07085

33. Mfcd26793864

34. Nsc779405

35. Nsc783605

36. Nsc800872

37. S7284

38. Zinc98043800

39. Akos025401943

40. Akos032949985

41. Ccg-270031

42. Db11907

43. Nsc-779405

44. Nsc-783605

45. Nsc-800872

46. Sb16488

47. Ncgc00386293-08

48. Ac-27467

49. As-17009

50. Da-34963

51. Hy-15729

52. Us8975249, I-4

53. Ft-0696686

54. Sw219475-1

55. D10858

56. Q27088606

57. 2-propenamide, N-(3-((2-((4-(4-acetyl-1-piperazinyl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)-4-pyrimidinyl)amino)phenyl)-

58. N-[3-[[2-[[4-(4-acetyl-1-piperazinyl)-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]-2-propenamide

2.4 Create Date
2012-06-20
3 Chemical and Physical Properties
Molecular Weight 555.6 g/mol
Molecular Formula C27H28F3N7O3
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass555.22057227 g/mol
Monoisotopic Mass555.22057227 g/mol
Topological Polar Surface Area112 Ų
Heavy Atom Count40
Formal Charge0
Complexity871
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 ATC Code

L - Antineoplastic and immunomodulating agents

L01 - Antineoplastic agents

L01E - Protein kinase inhibitors

L01EB - Epidermal growth factor receptor (egfr) tyrosine kinase inhibitors

L01EB05 - Rociletinib


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