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Also known as: Sb1317, Tg02, Tg-02, 1204918-72-8, Sb-1317, 937270-47-8

Molecular Formula

C₂₃H₂₄N₄O

Molecular Weight

372.5 g/mol

InChI Key

VXBAJLGYBMTJCY-NSCUHMNNSA-N

FDA UNII

40D08182TT

Zotiraciclib is under investigation in clinical trial NCT02942264 (Zotiraciclib (TG02) Plus Dose-dense or Metronomic Temozolomide Followed by Randomized Phase II Trial of Zotiraciclib (TG02) Plus Temozolomide Versus Temozolomide Alone in Adults With Recurrent Anaplastic Astrocytoma and Glioblastoma).

1 2D Structure

Zotiraciclib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

2.1.2 InChI

InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+

2.1.3 InChI Key

VXBAJLGYBMTJCY-NSCUHMNNSA-N

2.1.4 Canonical SMILES

CN1CC=CCCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C1

2.1.5 Isomeric SMILES

CN1C/C=C/CCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C1

2.2 Other Identifiers

2.2.1 UNII

40D08182TT

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene

2. Sb1317

3. Tg02

2.3.2 Depositor-Supplied Synonyms

1. Sb1317

2. Tg02

3. Tg-02

4. 1204918-72-8

5. Sb-1317

6. 937270-47-8

7. Sb-1317 Free Base

8. (e/z)-zotiraciclib

9. Zotiraciclib [usan]

10. Ex 45

11. Ex45

12. Chembl1944698

13. 40d08182tt

14. Tg02 (sb1317)

15. Zotiraciclib (usan)

16. 20-oxa-5,7,14,27-tetraazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene, 14-methyl-

17. Tg02 (double Bond E)

18. Zotiraciclib [inn]

19. Schembl823947

20. Tg02 [who-dd]

21. Zotiraciclib [who-dd]

22. Gtpl9095

23. Schembl2298965

24. Schembl17595943

25. Unii-40d08182tt

26. Ex-a239

27. Dtxsid601337151

28. 14-methyl-20-oxa-5,7,14,27-tetraazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene

29. Bcp07033

30. Bdbm50363196

31. Mfcd22124499

32. Nsc762673

33. Who 11186

34. Zinc68251500

35. Akos032950000

36. Sb1317(tg-02)

37. Cs-0884

38. Nsc-762673

39. Sb 1317

40. Compound 26h [pmid: 22148278]

41. Ncgc00378999-05

42. 14-methyl-20-oxa-5,7,14,27-tetraazatetracyclo [19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene

43. Ac-33131

44. Ac-35951

45. Bs-14812

46. Bs167349

47. Hy-15166

48. D11599

49. Q27088971

50. (e)-6-methyl-12-oxa-3,6-diaza-2(4,2)-pyrimidina-1,4(1,3)-dibenzenacyclododecaphan-8-ene

51. (6e)-9-methyl-3-oxa-9,12-diaza-1(4,2)-pyrimidina-2,11(1,3)-dibenzenacyclododecaphan-6-ene

52. 14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene

53. 20-oxa-5,7,14,27-tetraazatetracyclo(19.3.1.12,6.18,12)heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene, 14-methyl-, (16e)-

2.4 Create Date

2007-10-01

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₄N₄O
Molecular Weight	372.5 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	372.19501140 g/mol
Monoisotopic Mass	372.19501140 g/mol
Topological Polar Surface Area	50.3 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	499
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1