Inavolisib

Synopsis, Chemistry

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3 Drug(s) in Development

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Also known as: Gdc-0077, 2060571-02-8, Rg6114, Gdc0077, Ro7113755, Inavolisib [usan]

Molecular Formula

C₁₈H₁₉F₂N₅O₄

Molecular Weight

407.4 g/mol

InChI Key

SGEUNORSOZVTOL-CABZTGNLSA-N

FDA UNII

L4C1UY2NYH

Inavolisib is an orally available inhibitor of phosphatidylinositol 3-kinase (PI3K), with potential antineoplastic activity. inavolisib binds to and inhibits various members of the PI3K family, including activating mutations in the catalytic alpha isoform PIK3CA. PI3K inhibition prevents the activation of the PI3K-mediated signaling pathway and results in the inhibition of growth and survival of PI3K-overexpressing tumor cells. Dysregulation of the PI3K signaling pathway is frequently associated with tumorigenesis and tumor resistance to a variety of antineoplastic agents and radiotherapy. PIK3CA, which encodes the p110-alpha catalytic subunit of the class I PI3K, is frequently mutated in a variety of cancer cell types and plays a key role in cancer cell growth and invasion.

1 2D Structure

Inavolisib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

2.1.2 InChI

InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1

2.1.3 InChI Key

SGEUNORSOZVTOL-CABZTGNLSA-N

2.1.4 Canonical SMILES

CC(C(=O)N)NC1=CC2=C(C=C1)C3=NC(=CN3CCO2)N4C(COC4=O)C(F)F

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N)NC1=CC2=C(C=C1)C3=NC(=CN3CCO2)N4[C@@H](COC4=O)C(F)F

2.2 Other Identifiers

2.2.1 UNII

L4C1UY2NYH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2s)-2-((2-((4s)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl)-5,6-dihydroimidazo(1,2-d)(1,4)benzoxazepin-9-yl)amino)propanamide

2. Gdc-0077

2.3.2 Depositor-Supplied Synonyms

1. Gdc-0077

2. 2060571-02-8

3. Rg6114

4. Gdc0077

5. Ro7113755

6. Inavolisib [usan]

7. L4c1uy2nyh

8. (2s)-2-[[2-[(4s)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

9. (s)-2-((2-((s)-4-(difluoromethyl)-2-oxooxazolidin-3-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)amino)propanamide

10. Rg-6114

11. Ro-7113755

12. N~2~-{(4s,11ap)-2-[(4s)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-l-alaninamide

13. Propanamide, 2-((2-((4s)-4-(difluoromethyl)-2-oxo-3-oxazolidinyl)-5,6-dihydroimidazo(1,2-d)(1,4)benzoxazepin-9-yl)amino)-, (2s)-

14. Mfcd31382124

15. Sgeunorsozvtol-cabztgnlsa-n

16. X3n

17. Inavolisib [inn]

18. Unii-l4c1uy2nyh

19. Inavolisib [who-dd]

20. Gtpl9636

21. Chembl4650215

22. Schembl18360780

23. Bdbm295665

24. Amy16810

25. Ex-a2685

26. Nsc800729

27. S8668

28. Us10112932, Compound 101

29. Who 11204

30. Akos040741785

31. At36699

32. Cs-6459

33. Db15275

34. Gdc-0077; Rg6114

35. Nsc-800729

36. Ac-31594

37. Ms-26989

38. Hy-101562

39. A903455

40. Gdc-0077;rg6114;ro-7113755

41. (2s)-2-((2-((4s)-4-(difluoromethyl)-2-oxo-3-oxazolidinyl)-5,6-dihydroimidazo(1,2-d)(1,4)benzoxazepin-9-yl)amino)propanamide

42. (2s)-2-({4-[(4s)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-3,6-diazatricyclo[8.4.0.0,tetradeca-1(14),2,4,10,12-pentaen-12-yl}amino)propanamide

43. (s)-2-((2-((s)-4-(difluoromethyl)- 2-oxooxazolidin-3-yl)-5,6- Dihydrobenzo[f]imidazo[1,2- D][1,4]oxazepin-9- Yl)amino)propanamide

44. (s)-2-((2-((s)-4-(difluoromethyl)-2-oxooxazolidin-3-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)propanamide (gdc-0077)

2.4 Create Date

2017-02-18

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉F₂N₅O₄
Molecular Weight	407.4 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	112
Heavy Atom Count	29
Formal Charge	0
Complexity	641
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1