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Chemistry

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Also known as: Gdc-0068, 1001264-89-6, Ipatasertib (gdc-0068), Rg7440, Rg-7440, Gdc0068

Molecular Formula

C₂₄H₃₂ClN₅O₂

Molecular Weight

458.0 g/mol

InChI Key

GRZXWCHAXNAUHY-NSISKUIASA-N

FDA UNII

524Y3IB4HQ

Ipatasertib is an orally bioavailable inhibitor of the serine/threonine protein kinase Akt (protein kinase B) with potential antineoplastic activity. Ipatasertib binds to and inhibits the activity of Akt in a non-ATP-competitive manner, which may result in the inhibition of the PI3K/Akt signaling pathway and tumor cell proliferation and the induction of tumor cell apoptosis. Activation of the PI3K/Akt signaling pathway is frequently associated with tumorigenesis and dysregulated PI3K/Akt signaling may contribute to tumor resistance to a variety of antineoplastic agents.

1 2D Structure

Ipatasertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

2.1.2 InChI

InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1

2.1.3 InChI Key

GRZXWCHAXNAUHY-NSISKUIASA-N

2.1.4 Canonical SMILES

CC1CC(C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CNC(C)C)C4=CC=C(C=C4)Cl)O

2.1.5 Isomeric SMILES

C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O

2.2 Other Identifiers

2.2.1 UNII

524Y3IB4HQ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(4-chlorophenyl)-1-(4-(7-hydroxy-5-methyl-6,7-dihydro-5h-cyclopenta(d)pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one

2. Gdc-0068

3. Gdc0068

2.3.2 Depositor-Supplied Synonyms

1. Gdc-0068

2. 1001264-89-6

3. Ipatasertib (gdc-0068)

4. Rg7440

5. Rg-7440

6. Gdc0068

7. Gdc 0068

8. Gdc-0068 (rg7440)

9. 524y3ib4hq

10. (s)-2-(4-chlorophenyl)-1-(4-((5r,7r)-7-hydroxy-5-methyl-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one

11. Chembl2177390

12. Rg 7440

13. (2s)-2-(4-chlorophenyl)-1-(4-((5r,7r)-7-hydroxy-5-methyl-6,7-dihydro-5h-cyclopenta(d)pyrimidin-4-yl)piperazin-1-yl(-3-((propan-2-yl)amino)propan-1-one

14. (2s)-2-(4-chlorophenyl)-1-[4-[(5r,7r)-6,7-dihydro-7-hydroxy-5-methyl-5h-cyclopentapyrimidin-4-yl]-1-piperazinyl]-3-[(1-methylethyl)amino]-1-propanone

15. (2s)-2-(4-chlorophenyl)-1-[4-[(5r,7r)-7-hydroxy-5-methyl-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

16. 1-propanone, 2-(4-chlorophenyl)-1-(4-((5r,7r)-6,7-dihydro-7-hydroxy-5-methyl-5h-cyclopentapyrimidin-4-yl)-1-piperazinyl)-3-((1-methylethyl)amino)-, (2s)-

17. (2s)-2-(4-chlorophenyl)-1-{4-[(5r,7r)-7-hydroxy-5-methyl-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one

18. Ipatasertib [inn]

19. Ipatasertib [usan:inn]

20. Unii-524y3ib4hq

21. Mfcd22124514

22. 1-propanone, 2-(4-chlorophenyl)-1-[4-[(5r,7r)-6,7-dihydro-7-hydroxy-5-methyl-5h-cyclopentapyrimidin-4-yl]-1-piperazinyl]-3-[(1-methylethyl)amino]-, (2s)-

23. Gdc0068 Di-hcl

24. Ipatasertib (usan/inn)

25. Ipatasertib [usan]

26. Gdc-0068 Di-hcl

27. Ipatasertib; Gdc-0068

28. Rg-7440 Di-hcl

29. Ipatasertib [who-dd]

30. Schembl191659

31. Gtpl7887

32. Chebi:95089

33. Dtxsid101025595

34. Ex-a2077

35. Bdbm50398379

36. Nsc767898

37. Nsc781451

38. Nsc800986

39. Nsc832484

40. S2808

41. Zinc68250459

42. Akos025396463

43. Bcp9000712

44. Ccg-269312

45. Cs-0975

46. Db11743

47. Nsc-767898

48. Nsc-781451

49. Nsc-800986

50. Nsc-832484

51. Ncgc00346714-01

52. 2-(4-chlorophenyl)-1-(4-(7-hydroxy-5-methyl-6,7-dihydro-5h-cyclopenta(d)pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one

53. Ac-28420

54. As-17027

55. Hy-15186

56. Bcp0726000195

57. J3.478.537f

58. D10641

59. Q27078088

60. (2s)-2-(4-chlorophenyl)-1-[4-[(5r,7r)-7-hydroxy-5-methyl-6,7-dihydro-5h-cyclopenta[e]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

61. 0rf

2.4 Create Date

2008-05-19

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₂ClN₅O₂
Molecular Weight	458.0 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	457.2244530 g/mol
Monoisotopic Mass	457.2244530 g/mol
Topological Polar Surface Area	81.6 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	622
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Treatment of breast cancer , Treatment of prostate cancer

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

Protein Kinase Inhibitors

Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)

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Ipatasertib

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