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Chemistry

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Also known as: 1257628-77-5, Gzd824, Olverembatinib, Gzd-824, Hqp1351, Olverembatinib [usan]

Molecular Formula

C₂₉H₂₇F₃N₆O

Molecular Weight

532.6 g/mol

InChI Key

TZKBVRDEOITLRB-UHFFFAOYSA-N

FDA UNII

KV1M7Q3CBP

Olverembatinib is an orally bioavailable inhibitor of a variety of kinases, including the Bcr-Abl tyrosine kinase, the mast/stem cell growth factor receptor Kit (c-Kit), the serine/threonine protein kinase Akt (protein kinase B), and the extracellular signal-regulated kinase (ERK) with antineoplastic activity. Upon administration,olverembatinib targets, binds to and inhibits the kinase activities of Bcr-Abl, AKT, c-Kit and ERK. This inhibits their mediated signaling pathways and inhibits proliferation of tumor cells in which these kinases are overexpressed and/or mutated. Bcr-Abl, c-Kit, AKT and ERK play key roles in the proliferation, differentiation and survival of tumor cells.

1 2D Structure

Olverembatinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide

2.1.2 InChI

InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)

2.1.3 InChI Key

TZKBVRDEOITLRB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4

2.2 Other Identifiers

2.2.1 UNII

KV1M7Q3CBP

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-((1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-4-methyl-n-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide

2. 4-methyl-n-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)benzamide

3. Benzamide, 4-methyl-n-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-, Methanesulfonate (1:2)

4. D-824

5. D-824 Dimesylate

6. D824

7. Gzd-824

8. Gzd-824 Dimesylate

9. Gzd824

10. Hqp-1351

11. Hqp-1351 Dimesylate

12. Hqp1351

13. Hqp1351 Dimesylate

14. Olverembatinib

15. Olverembatinib Dimesylate

2.3.2 Depositor-Supplied Synonyms

1. 1257628-77-5

2. Gzd824

3. Olverembatinib

4. Gzd-824

5. Hqp1351

6. Olverembatinib [usan]

7. Hqp-1351

8. Kv1m7q3cbp

9. 4-methyl-n-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1h-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide

10. Chembl2316582

11. D-824

12. Gzd 824

13. Benzamide, 4-methyl-n-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1h-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]-

14. Olverembatinib Dimesylate

15. Hqp1351 Dimesylate

16. Hqp-1351 Dimesylate

17. 4-methyl-n-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)benzamide

18. Benzamide, 4-methyl-n-(4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)phenyl)-3-(2-(1h-pyrazolo(3,4-b)pyridin-5-yl)ethynyl)-

19. 4-methyl-n-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1h-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide

20. 4-methyl-n-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1h-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide

21. Hqp1351 Free Base

22. Hqp-1351 Free Base

23. Unii-kv1m7q3cbp

24. Olverembatinib [inn]

25. Schembl3424528

26. Olverembatinib [who-dd]

27. Gtpl10630

28. Ex-a829

29. Bcp07502

30. Bdbm50425780

31. Who 11221

32. Zinc95594040

33. Akos026750647

34. Cs-1444

35. Sb16617

36. Compound 10a [pmid: 23301703]

37. Ncgc00351607-06

38. Ac-35436

39. As-75170

40. Hy-15666

41. Ft-0700150

42. A16264

43. C72036

44. A899056

45. J-690110

2.4 Create Date

2011-04-25

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₇F₃N₆O
Molecular Weight	532.6 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	532.21984399 g/mol
Monoisotopic Mass	532.21984399 g/mol
Topological Polar Surface Area	77.2 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	910
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