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Also known as: Cct245737, 1489389-18-5, Cct-245737, Qb6lnl4nf6, Sra737, Sra-737 [who-sdg]

Molecular Formula

C₁₆H₁₆F₃N₇O

Molecular Weight

379.34 g/mol

InChI Key

YBYYWUUUGCNAHQ-LLVKDONJSA-N

FDA UNII

QB6LNL4NF6

Chk1 Inhibitor SRA737 is an orally bioavailable inhibitor of checkpoint kinase 1 (chk1), with potential antineoplastic and chemosensitization activities. Upon oral administration, chk1 inhibitor SRA737 selectively binds to chk1, thereby preventing chk1 activity and abrogating the repair of damaged DNA. This may lead to an accumulation of damaged DNA, inhibition of cell cycle arrest, and induction of apoptosis. SRA737 may potentiate the cytotoxicity of DNA-damaging agents and reverse tumor cell resistance to chemotherapeutic agents. Chk1, an adenosine triphosphate (ATP)-dependent serine/threonine kinase overexpressed in a variety of cancer cell types, mediates cell cycle checkpoint control and is essential for DNA repair; it plays a key role in resistance to chemotherapeutic agents by repairing DNA damage.

1 2D Structure

SRA737

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[4-[[(2R)-morpholin-2-yl]methylamino]-5-(trifluoromethyl)pyridin-2-yl]amino]pyrazine-2-carbonitrile

2.1.2 InChI

InChI=1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/t11-/m1/s1

2.1.3 InChI Key

YBYYWUUUGCNAHQ-LLVKDONJSA-N

2.1.4 Canonical SMILES

C1COC(CN1)CNC2=CC(=NC=C2C(F)(F)F)NC3=NC=C(N=C3)C#N

2.1.5 Isomeric SMILES

C1CO[C@H](CN1)CNC2=CC(=NC=C2C(F)(F)F)NC3=NC=C(N=C3)C#N

2.2 Other Identifiers

2.2.1 UNII

QB6LNL4NF6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile

2. Cct245737

2.3.2 Depositor-Supplied Synonyms

1. Cct245737

2. 1489389-18-5

3. Cct-245737

4. Qb6lnl4nf6

5. Sra737

6. Sra-737 [who-sdg]

7. Pnt-737

8. Sra-737

9. 2-pyrazinecarbonitrile, 5-((4-(((2r)-2-morpholinylmethyl)amino)-5-(trifluoromethyl)-2-pyridinyl)amino)-

10. Unii-qb6lnl4nf6

11. Gtpl9187

12. Chembl4169078

13. Schembl15392098

14. Us9663503, Compound 1

15. Bdbm328993

16. Sra737; Pnt-737

17. Ex-a1607

18. Mfcd30489721

19. Nsc793726

20. Zinc205442186

21. Ccg-268393

22. Compound 4 [pmid: 27167172]

23. Cs-5863

24. Nsc-793726

25. Cct-245737?

26. Ac-36122

27. Bs-15458

28. Hy-18958

29. J3.603.159j

30. Q27075794

31. (r)5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile

32. (r)a?-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile

33. 5-[(4-{[(2r)-morpholin-2-ylmethyl]amino}-5-(trifluoromethyl)pyridin-2-yl)amino]pyrazine-2-carbonitrile

34. 5-[[4-[[(2r)-morpholin-2-yl]methylamino]-5-(trifluoromethyl)-2-pyridyl]amino]pyrazine-2-carbonitrile

35. 5-[[4-[[(2r)-morpholin-2-yl]methylamino]-5-(trifluoromethyl)pyridin-2-yl]amino]pyrazine-2-carbonitrile

2.4 Create Date

2013-12-02

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆F₃N₇O
Molecular Weight	379.34 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	379.13684265 g/mol
Monoisotopic Mass	379.13684265 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	526
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1