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Also known as: Cfi-402257, 1610759-22-2, He97ptk3q6, Cid 118086034, Chembl4442392, Chembl4469414

Molecular Formula

C₂₈H₃₀N₆O₃

Molecular Weight

498.6 g/mol

InChI Key

PMQUGSPFUBGJCZ-UHFFFAOYSA-N

FDA UNII

HE97PTK3Q6

Threonine Tyrosine Kinase Inhibitor CFI-402257 is an orally bioavailable, selective inhibitor of the dual specificity protein kinase TTK (monopolar spindle 1 kinase, Mps1), with potential antineoplastic activity. Upon administration, the Mps1 inhibitor CFI-402257 selectively binds to and inhibits the activity of Mps1. This inactivates the spindle assembly checkpoint (SAC) and accelerates mitosis, which results in chromosomal misalignment and missegregation, and mitotic checkpoint complex destabilization. This induces cell death in Mps1-overexpressing cancer cells. Mps1, a tyrosine and serine/threonine kinase expressed in proliferating normal tissues, is essential for proper SAC functioning and chromosome alignment. Overexpressed in various human tumors, Mps1 plays a key role in uncontrolled tumor cell growth.

1 2D Structure

CFI-402257

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclopropyl-4-[7-[(3-hydroxy-3-methylcyclobutyl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

2.1.2 InChI

InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)

2.1.3 InChI Key

PMQUGSPFUBGJCZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)C2=C3N=C(C=C(N3N=C2)NCC4CC(C4)(C)O)OC5=CN=CC=C5)C(=O)NC6CC6

2.2 Other Identifiers

2.2.1 UNII

HE97PTK3Q6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cfi-402257

2.3.2 Depositor-Supplied Synonyms

1. Cfi-402257

2. 1610759-22-2

3. He97ptk3q6

4. Cid 118086034

5. Chembl4442392

6. Chembl4469414

7. Cfi402257

8. Cfi 402257

9. Benzamide, N-cyclopropyl-4-(7-(((cis-3-hydroxy-3-methylcyclobutyl)methyl)amino)-5-(3-pyridinyloxy)pyrazolo(1,5-a)pyrimidin-3-yl)-2-methyl-

10. N-cyclopropyl-4-(7-(((cis-3-hydroxy-3-methylcyclobutyl)methyl)amino)-5-(3-pyridinyloxy)pyrazolo(1,5-a)pyrimidin-3-yl)-2-methylbenzamide

11. Luvixasertib

12. Unii-he97ptk3q6

13. Schembl16729234

14. Schembl17182976

15. Schembl17190272

16. Schembl22046104

17. Schembl22875551

18. Gtpl11664

19. Bcp31204

20. Ex-a2577

21. Bdbm50512456

22. Bdbm50533120

23. Nsc800888

24. Zinc669678971

25. Cs-6527

26. Nsc-800888

27. Sb19839

28. Compound 24 [pmid: 27437075]

29. Ac-36155

30. Hy-101340

31. Cfi 402257; Cfi402257

32. J3.619.525h

33. A906482

34. 1610677-37-6

35. N-cyclopropyl-4-(7-((((1r,3r)-3-hydroxy-3-methylcyclobutyl)methyl)amino)-5-(pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzamide

36. N-cyclopropyl-4-[7-[[(cis-3-hydroxy-3-methylcyclobutyl)methyl]amino]-5-(3-pyridinyloxy)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methyl-benzamide

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₀N₆O₃
Molecular Weight	498.6 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	498.23793884 g/mol
Monoisotopic Mass	498.23793884 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	805
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