Gedatolisib

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Also known as: 1197160-78-3, Pki-587, Pf-05212384, Pki 587, 1-(4-(4-(dimethylamino)piperidine-1-carbonyl)phenyl)-3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)urea, Pki587

Molecular Formula

C₃₂H₄₁N₉O₄

Molecular Weight

615.7 g/mol

InChI Key

DWZAEMINVBZMHQ-UHFFFAOYSA-N

FDA UNII

96265TNH2R

Gedatolisib is an agent targeting the phosphatidylinositol 3 kinase (PI3K) and mammalian target of rapamycin (mTOR) in the PI3K/mTOR signaling pathway, with potential antineoplastic activity. Upon intravenous administration, gedatolisib inhibits both PI3K and mTOR kinases, which may result in apoptosis and growth inhibition of cancer cells overexpressing PI3K/mTOR. Activation of the PI3K/mTOR pathway promotes cell growth, survival, and resistance to chemotherapy and radiotherapy; mTOR, a serine/threonine kinase downstream of PI3K, may also be activated independent of PI3K.

1 2D Structure

Gedatolisib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea

2.1.2 InChI

InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)

2.1.3 InChI Key

DWZAEMINVBZMHQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=NC(=NC(=N4)N5CCOCC5)N6CCOCC6

2.2 Other Identifiers

2.2.1 UNII

96265TNH2R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(4-((4-(dimethylamino)piperidin-1-yl)carbonyl)phenyl)-3-(4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl)urea

2. Pf-05212384

3. Pki 587

4. Pki-587

5. Pki587

2.3.2 Depositor-Supplied Synonyms

1. 1197160-78-3

2. Pki-587

3. Pf-05212384

4. Pki 587

5. 1-(4-(4-(dimethylamino)piperidine-1-carbonyl)phenyl)-3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)urea

6. Pki587

7. Pf-05212384 (pki-587)

8. Pf 05212384

9. Chembl592445

10. 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea

11. 96265tnh2r

12. N-[4-[[4-(dimethylamino)-1-piperidinyl]carbonyl]phenyl]-n'-[4-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]phenyl]urea

13. Gedatolisib (pf-05212384, Pki-587)

14. Pki-587; Pf-05212384

15. Urea, N-(4-((4-(dimethylamino)-1-piperidinyl)carbonyl)phenyl)-n'-(4-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)phenyl)-

16. 1-(4-((4-(dimethylamino)piperidin-1-yl)carbonyl)phenyl)-3-(4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl)urea

17. Gedatolisib [usan:inn]

18. Unii-96265tnh2r

19. 1-(4-{[4-(dimethylamino)piperidin-1-yl]carbonyl}phenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea

20. Urea, N-[4-[[4-(dimethylamino)-1-piperidinyl]carbonyl]phenyl]-n'-[4-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)phenyl]-

21. Pk 587

22. Pk 1587

23. Gedatolisib(pki-587)

24. Gedatolisib [inn]

25. Gedatolisib (usan/inn)

26. Gedatolisib [usan]

27. Gedatolisib (pki-587)

28. Schembl32393

29. Gedatolisib [who-dd]

30. Gtpl7940

31. Dtxsid40152557

32. Ex-a028

33. Hms3748m11

34. Bcp01986

35. Bdbm50308135

36. Mfcd16875679

37. Nsc758256

38. Nsc801014

39. S2628

40. Zinc49757175

41. Akos005766013

42. Ccg-264662

43. Cs-0449

44. Db11896

45. Fe-0013

46. Nsc-758256

47. Nsc-801014

48. Sb16571

49. Ncgc00370777-01

50. Ncgc00370777-04

51. Ac-31519

52. Hy-10681

53. Ft-0700110

54. Pki-587,pf-05212384

55. A25474

56. D10635

57. J-004182

58. J-523339

59. Q27077788

60. Pki-587

61. 1197160-78-3

62. Pki587

63. Pki 587

64. N-(4-((4-(dimethylamino)-1-piperidinyl)carbonyl)phenyl)-n'-(4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl)urea

65. N-[4-[[4-(dimethylamino)-1-piperidinyl]carbonyl]phenyl]-n'-[4-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)phenyl]urea

66. N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-n'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea

67. Vl1

2.4 Create Date

2009-12-22

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₄₁N₉O₄
Molecular Weight	615.7 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Exact Mass	615.32815082 g/mol
Monoisotopic Mass	615.32815082 g/mol
Topological Polar Surface Area	128 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	913
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