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Also known as: Ly2606368, 1234015-52-1, Prexasertib [usan], Ly-2606368, 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1h-pyrazol-3-yl]amino]pyrazine-2-carbonitrile, 820nh671e6

Molecular Formula

C₁₈H₁₉N₇O₂

Molecular Weight

365.4 g/mol

InChI Key

DOTGPNHGTYJDEP-UHFFFAOYSA-N

FDA UNII

820NH671E6

Prexasertib is an inhibitor of checkpoint kinase 1 (chk1) with potential antineoplastic activity. Upon administration, prexasertib selectively binds to chk1, thereby preventing activity of chk1 and abrogating the repair of damaged DNA. This may lead to an accumulation of damaged DNA and may promote genomic instability and apoptosis. Prexasertib may potentiate the cytotoxicity of DNA-damaging agents and reverse tumor cell resistance to chemotherapeutic agents. Chk1, a serine/threonine kinase, mediates cell cycle checkpoint control and is essential for DNA repair and plays a key role in resistance to chemotherapeutic agents.

1 2D Structure

Prexasertib [USAN]

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

2.1.2 InChI

InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)

2.1.3 InChI Key

DOTGPNHGTYJDEP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N

2.2 Other Identifiers

2.2.1 UNII

820NH671E6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ly2606368

2.3.2 Depositor-Supplied Synonyms

1. Ly2606368

2. 1234015-52-1

3. Prexasertib [usan]

4. Ly-2606368

5. 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1h-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

6. 820nh671e6

7. Prexasertib (ly2606368)

8. 5-((5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1h-pyrazol-3-yl)amino)pyrazine-2-carbonitrile

9. 5-({5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1h-pyrazol-3-yl}amino)pyrazine-2-carbonitrile

10. 5-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1h-pyrazol-3-ylamino)pyrazine-2-carbonitrile

11. Ly2606368 Mesylate Monohydrate

12. Unii-820nh671e6

13. 2-pyrazinecarbonitrile, 5-((5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1h-pyrazol-3-yl)amino)-

14. 2-pyrazinecarbonitrile, 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1h-pyrazol-3-yl]amino]-

15. Prexasertib [inn]

16. Prexasertib (usan/inn)

17. Ly2606368;prexasertib

18. Prexasertib [who-dd]

19. Gtpl9549

20. Schembl1975451

21. Chembl3544911

22. Schembl18989301

23. Schembl19457660

24. Ex-a758

25. Dtxsid301031326

26. Bcp14380

27. Bdbm50524300

28. Mfcd25977016

29. Nsc758257

30. Nsc789570

31. Zinc95837013

32. Db12008

33. Nsc-758257

34. Nsc-789570

35. Sb16662

36. Ncgc00390643-02

37. Ncgc00390643-06

38. Ac-35534

39. Hy-18174

40. Db-100131

41. Ft-0700138

42. Ly 2606368;ly-2606368;prexasertib

43. J3.517.082k

44. D11206

45. J-690088

46. Q27269284

47. 5-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1h-pyrazol-3-yl)amino)pyrazine-2- Carbonitrile

48. 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1h-pyrazol-3-yl]amino]-2-pyrazinecarbonitrile

49. Sodium (2-(3-fluorophenyl)-6-methoxy-4-oxo-1,4-dihydroquinolin-5-yl)phosphonate

2.4 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉N₇O₂
Molecular Weight	365.4 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	365.16002287 g/mol
Monoisotopic Mass	365.16002287 g/mol
Topological Polar Surface Area	135 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	499
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