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Chemistry

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Also known as: Tpx-0005, 1802220-02-5, Ropotrectinib, 08o3fq4unp, Repotrectinib [usan], Tpx0005

Molecular Formula

C₁₈H₁₈FN₅O₂

Molecular Weight

355.4 g/mol

InChI Key

FIKPXCOQUIZNHB-WDEREUQCSA-N

FDA UNII

08O3FQ4UNP

Repotrectinib is an orally available inhibitor of multiple kinases, including the receptor tyrosine kinase anaplastic lymphoma kinase (ALK), c-ros oncogene 1 (ROS1), the neurotrophic tyrosine receptor kinase (NTRK) types 1, 2 and 3, the proto-oncogene SRC, and focal adhesion kinase (FAK), with potential antineoplastic activity. Upon oral administration, repotrectinib binds to and inhibits wild-type, point mutants and fusion proteins of ALK, ROS1, NTRK1-3, SRC, FAK and, to a lesser extent, other kinases. Inhibition of these kinases leads to the disruption of downstream signaling pathways and the inhibition of cell growth of tumors in which these kinases are overexpressed, rearranged or mutated.

1 2D Structure

Repotrectinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

2.1.2 InChI

InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1

2.1.3 InChI Key

FIKPXCOQUIZNHB-WDEREUQCSA-N

2.1.4 Canonical SMILES

CC1CNC(=O)C2=C3N=C(C=CN3N=C2)NC(C4=C(O1)C=CC(=C4)F)C

2.1.5 Isomeric SMILES

C[C@H]1CNC(=O)C2=C3N=C(C=CN3N=C2)N[C@@H](C4=C(O1)C=CC(=C4)F)C

2.2 Other Identifiers

2.2.1 UNII

08O3FQ4UNP

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (1z)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentaazatetracyclo(13.5.2.04,9.018,22)docosa-1,4,6,8,15,19,21-heptaen-14-one

2. 1,15-etheno-1h-pyrazolo(4,3-f)(1,4,8,10)benzoxatriazacyclotridecin-4(5h)-one, 11-fluoro-2,6,7,13-tetrahydro-7,13-dimethyl-, (14z)-

2.3.2 Depositor-Supplied Synonyms

1. Tpx-0005

2. 1802220-02-5

3. Ropotrectinib

4. 08o3fq4unp

5. Repotrectinib [usan]

6. Tpx0005

7. (3r,11s)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

8. Trx-0005

9. Repotrectinib (usan)

10. 1,15-etheno-1h-pyrazolo(4,3-f)(1,4,8,10)benzoxatriazacyclotridecin-4(5h)-one, 11-fluoro-6,7,13,14-tetrahydro-7,13-dimethyl-, (7s,13r)-

11. Repotrectinib(tpx-005)

12. Unii-08o3fq4unp

13. Repotrectinib [inn]

14. Repotrectinib [who-dd]

15. Chembl4298138

16. Schembl16946804

17. Gtpl10316

18. Tpx 0005 [who-dd]

19. Bdbm374727

20. Ex-a2572

21. Tpx 0005

22. Us10246466, Example 93

23. Nsc800522

24. S8583

25. Akos037648789

26. Ccg-268096

27. Cs-7628

28. Nsc-800522

29. Ac-31283

30. Bs-15622

31. Example 93 [us20170334929a1]

32. Hy-103022

33. C73438

34. D11454

35. A910911

36. (13e,14e,3r,6s)-45-fluoro-3,6-dimethyl-5-oxa-2,8-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-4(1,2)-benzenacyclononaphan-9-one

37. (13e,14e,3r,6s)-45-fluoro-3,6-dimethyl-5-oxa-2,8-diaza-1(5,3)pyrazolo[1,5-a]pyrimidina-4(1,2)-benzenacyclononaphan-9-one

38. (1z)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentaazatetracyclo(13.5.2.04,9.018,22)docosa-1,4,6,8,15,19,21-heptaen-14-one

39. (3r,11s)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentaazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

40. (3r,6s,)-45-fluoro-3,6-dimethyl-5-oxa-2,8-diaza-1(5,3)-pyrazolo(1,5-a)pyrimidina-4(1,2)-benzenanonaphan-9-one

41. (7s,13r)-11-fluoro-6,7,13,14-tetrahydro-7,13-dimethyl-1,15-etheno-1h-pyrazolo[4,3-f][1,4,8,10]benzoxatriazacyclotridecin-4(5h)-one

42. (7s,13r)-11-fluoro-7,13-dimethyl-6,7,13,14- Tetrahydro-1,15-ethenopyrazolo[4,3- F][1,4,8,10]benzoxatriazacyclotridecin-4(5h)- One

43. 1,15-etheno-1h-pyrazolo(4,3-f)(1,4,8,10)benzoxatriazacyclotridecin-4(5h)-one, 11-fluoro-2,6,7,13-tetrahydro-7,13-dimethyl-, (14z)-

44. 1,15-etheno-1h-pyrazolo[4,3-f][1,4,8,10]benzoxatriazacyclotridecin-4(5h)-one,11-fluoro-6,7,13,14-tetrahydro-7,13-dimethyl-, (7s,13r)-

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₈FN₅O₂
Molecular Weight	355.4 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	355.14445300 g/mol
Monoisotopic Mass	355.14445300 g/mol
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	524
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