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Also known as: 1034616-18-6, Nms-1286937, Nms-p937, Onvansertib free base, Onvansertib [usan], Nms-p937 (nms1286937)

Molecular Formula

C₂₄H₂₇F₃N₈O₃

Molecular Weight

532.5 g/mol

InChI Key

QHLVBNKYJGBCQJ-UHFFFAOYSA-N

FDA UNII

67RM91WDHQ

Onvansertib is an orally bioavailable, adenosine triphosphate (ATP) competitive inhibitor of polo-like kinase 1 (PLK1; PLK-1; STPK13), with potential antineoplastic activity. Upon administration, onvansertib selectively binds to and inhibits PLK1, which disrupts mitosis and induces selective G2/M cell-cycle arrest followed by apoptosis in PLK1-overexpressing tumor cells. PLK1, named after the polo gene of Drosophila melanogaster, is a serine/threonine kinase that is crucial for the regulation of mitosis, and plays a key role in tumor cell proliferation. PLK1 expression is upregulated in a variety of tumor cell types and high expression is associated with increased aggressiveness and poor prognosis.

1 2D Structure

Onvansertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide

2.1.2 InChI

InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)

2.1.3 InChI Key

QHLVBNKYJGBCQJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)C2=CC(=C(C=C2)OC(F)(F)F)NC3=NC=C4CCC5=C(C4=N3)N(N=C5C(=O)N)CCO

2.2 Other Identifiers

2.2.1 UNII

67RM91WDHQ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(2-hydroxyethyl)-8-(5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino)-4,5-dihydropyrazolo(4,3-h)quinazoline-3-carboxamide

2.3.2 Depositor-Supplied Synonyms

1. 1034616-18-6

2. Nms-1286937

3. Nms-p937

4. Onvansertib Free Base

5. Onvansertib [usan]

6. Nms-p937 (nms1286937)

7. Pcm-075

8. Nms1286937

9. 67rm91wdhq

10. Chembl1738758

11. Onvansertib (usan)

12. 1-(2-hydroxyethyl)-8-((5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl)amino)-4,5-dihydro-1h-pyrazolo[4,3-h]quinazoline-3-carboxamide

13. 1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino]-4,5-dihydropyrimido[5,4-g]indazole-3-carboxamide

14. 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide

15. Nms 1286937

16. 1h-pyrazolo(4,3-h)quinazoline-3-carboxamide, 4,5-dihydro-1-(2-hydroxyethyl)-8-((5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl)amino)-

17. 1-(2-hydroxyethyl)-8-(5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino)-4,5-dihydropyrazolo(4,3-h)quinazoline-3-carboxamide

18. 1h-pyrazolo[4,3-h]quinazoline-3-carboxamide, 4,5-dihydro-1-(2-hydroxyethyl)-8-[[5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl]amino]-;1h-pyrazolo[4,3-h]quinazoline-3-carboxamide, 4,5-dihydro-1-(2-hydroxyethyl)-8-[[5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl]amino]-

19. Unii-67rm91wdhq

20. 1-(2-hydroxyethyl)-8-((5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl)amino)-4,5-dihydro-1h-pyrazolo(4,3-h)quinazoline-3-carboxamide

21. Onvansertib [inn]

22. Onvansertib [who-dd]

23. Gtpl7918

24. Nms P937

25. Schembl1228019

26. Dtxsid701025917

27. Hms3653g04

28. Hms3673e21

29. Bcp28066

30. Ex-a1590

31. Bdbm50343559

32. Nsc781344

33. Nsc800806

34. S7255

35. Who 11172

36. Zinc43196885

37. Ccg-269924

38. Cs-3146

39. Db15110

40. Nsc-781344

41. Nsc-800806

42. Sb16941

43. Ncgc00386361-03

44. Ac-36303

45. Hy-15828

46. Nms-1286937,nms-p937

47. B4094

48. Sw219402-1

49. A13045

50. D11458

51. A896452

52. Polo-like Kinase 1 Inhibitor Nms-1286937

53. Q27087959

54. 1-(2-hydroxy-ethyl)-8-[5-(4-methyl-piperazin-1-yl)-2-trifluoromethoxy-phenylamino]-4,5-dihydro-1h-pyrazolo[4,3-h]quinazoline-3-carboxamide

55. 1-(2-hydroxyethyl)-8-(5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenylamino)-4,5-dihydro-1h-pyrazolo[4,3-h]quinazoline-3-carboxamide

56. 1-(2-hydroxyethyl)-8-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}-1h,4h,5h-pyrazolo[4,3-h]quinazoline-3-carboxamide

2.4 Create Date

2010-12-20

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₇F₃N₈O₃
Molecular Weight	532.5 g/mol
XLogP3	2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	532.21582124 g/mol
Monoisotopic Mass	532.21582124 g/mol
Topological Polar Surface Area	135 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	817
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Protein Kinase Inhibitors

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

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