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Also known as: Cfi-400945, 1338806-73-7, Cfi-400945 (free base), Tl1ud860aa, 1338806-76-0, 1616420-30-4

Molecular Formula

C₃₃H₃₄N₄O₃

Molecular Weight

534.6 g/mol

InChI Key

DADASRPKWOGKCU-FVTQAUBDSA-N

FDA UNII

TL1UD860AA

PLK4 Inhibitor CFI-400945 is a polo-like kinase 4 (PLK4) inhibitor with potential antineoplastic activity. Upon administration, polo-like kinase 4 inhibitor CFI-400945 selectively inhibits PLK4, which results in the disruption of mitosis and the induction of apoptosis. PLK4 inhibition also prevents cell division and inhibits proliferation of PLK4-overexpressing tumor cells. PLK4, a member of the polo family of serine/threonine kinases overexpressed in a variety of cancer cell types, plays a crucial role in the regulation of centriole duplication during the cell cycle.

1 2D Structure

CFI-400945

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2'S,3R)-2'-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

2.1.2 InChI

InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1

2.1.3 InChI Key

DADASRPKWOGKCU-FVTQAUBDSA-N

2.1.4 Canonical SMILES

CC1CN(CC(O1)C)CC2=CC=C(C=C2)C=CC3=NNC4=C3C=CC(=C4)C5CC56C7=C(C=CC(=C7)OC)NC6=O

2.1.5 Isomeric SMILES

C[C@@H]1CN(C[C@@H](O1)C)CC2=CC=C(C=C2)/C=C/C3=NNC4=C3C=CC(=C4)[C@@H]5C[C@]56C7=C(C=CC(=C7)OC)NC6=O

2.2 Other Identifiers

2.2.1 UNII

TL1UD860AA

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(3-(4-((2,6-dimethylmorpholino)methyl)styryl)-1h-indazol-6-yl)-5'-methoxyspiro(cyclopropane-1,3'-indolin)-2'-one

2. Cfi-400945

2.3.2 Depositor-Supplied Synonyms

1. Cfi-400945

2. 1338806-73-7

3. Cfi-400945 (free Base)

4. Tl1ud860aa

5. 1338806-76-0

6. 1616420-30-4

7. (2's,3r)-2'-[3-[(e)-2-[4-[[(2r,6s)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1h-indazol-6-yl]-5-methoxyspiro[1h-indole-3,1'-cyclopropane]-2-one

8. Cfi400945

9. (2's,3r)-2'-[3-[(e)-2-[4-[[(2s,6r)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1h-indazol-6-yl]-5-methoxyspiro[1h-indole-3,1'-cyclopropane]-2-one

10. Spiro(cyclopropane-1,3'-(3h)indol)-2'(1'h)-one, 2-(3-((1e)-2-(4-(((2r,6s)-2,6-dimethyl-4-morpholinyl)methyl)phenyl)ethenyl)-1h-indazol-6-yl)-5'-methoxy-, (1r,2s)-

11. Ocifisertib

12. Unii-tl1ud860aa

13. Schembl9946383

14. Gtpl12083

15. Ex-a1609

16. Nsc791966

17. S7552

18. Zinc145048061

19. Ccg-269938

20. Cs-5939

21. Nsc-791966

22. Sb17032

23. Cfi-400945,

24. Ac-36327

25. As-35185

26. Hy-12300

27. A935188

28. (1r,2s)-2-(3-((e)-4-(((2r,6s)-2,6-dimethyl Morpholino)methyl)styryl)-1h-indazol-6-yl)-5'-methoxyspiro[cyclopropane-1,3'-indolin]-2'-one

29. (1r,2s)-2-(3-((e)-4-(((2r,6s)-2,6-dimethylmorpholino)methyl)styryl)-1h-indazol-6-yl)-5'-methoxyspiro[cyclopropane-1,3'-indolin]-2'-one

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₃₄N₄O₃
Molecular Weight	534.6 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	534.26309096 g/mol
Monoisotopic Mass	534.26309096 g/mol
Topological Polar Surface Area	79.5 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	942
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1