TAK 733

Synopsis, Chemistry

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Also known as: Tak-733, 1035555-63-5, Tak733, Tak 733, Mek inhibitor tak-733, 5j61hsp0qj

Molecular Formula

C₁₇H₁₅F₂IN₄O₄

Molecular Weight

504.23 g/mol

InChI Key

RCLQNICOARASSR-SECBINFHSA-N

FDA UNII

5J61HSP0QJ

MEK Inhibitor TAK-733 is an orally bioavailable small-molecule inhibitor of MEK1 and MEK2 (MEK1/2) with potential antineoplastic activity. MEK inhibitor TAK-733 selectively binds to and inhibits the activity of MEK1/2, preventing the activation of MEK1/2-dependent effector proteins and transcription factors, which may result in the inhibition of growth factor-mediated cell signaling and tumor cell proliferation. MEK1/2 (MAP2K1/K2) are dual-specificity threonine/tyrosine kinases that play key roles in the activation of the RAS/RAF/MEK/ERK pathway and are often upregulated in a variety of tumor cell types.

1 2D Structure

Tak-733

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione

2.1.2 InChI

InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1

2.1.3 InChI Key

RCLQNICOARASSR-SECBINFHSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=C(C1=O)F)NC3=C(C=C(C=C3)I)F)C(=O)N(C=N2)CC(CO)O

2.1.5 Isomeric SMILES

CN1C2=C(C(=C(C1=O)F)NC3=C(C=C(C=C3)I)F)C(=O)N(C=N2)C[C@H](CO)O

2.2 Other Identifiers

2.2.1 UNII

5J61HSP0QJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Tak 733

2. Tak-733

3. Tak733

2.3.2 Depositor-Supplied Synonyms

1. Tak-733

2. 1035555-63-5

3. Tak733

4. Tak 733

5. Mek Inhibitor Tak-733

6. 5j61hsp0qj

7. Chembl1615025

8. 3-[(2r)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione

9. Unii-5j61hsp0qj

10. (r)-3-(2,3-dihydroxypropyl)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido(2,3-d)pyrimidine-4,7(3h,8h)-dione

11. Mls006011054

12. Gtpl9911

13. Schembl1528606

14. Tak-733 [who-dd]

15. Dtxsid20648089

16. Example 18 [us8470837]

17. Bcp06625

18. Ex-a2164

19. Bdbm50337926

20. Mfcd24386349

21. Nsc761215

22. Nsc800940

23. S2617

24. Zinc43196550

25. Akos027251050

26. Ccg-264969

27. Cs-1283

28. Db12241

29. Nsc-761215

30. Nsc-800940

31. Compound 17 [pmid: 21310613]

32. Ncgc00263187-01

33. 3-[(2r)-2,3-dihydroxypropyl]-6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione

34. Hy-13449

35. Smr004702846

36. Sw220152-1

37. Us8470837, 18

38. A857992

39. Q27262384

40. (r)-3-(2,3-dihydroxypropyl)-6-fluoro-5-((2-fluoro-4-iodophenyl)amino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione

41. 3-[(2r)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido [2,3-d]pyrimidine-4,7(3h,8h)-dione

42. Izg

43. Pyrido[2,3-d]pyrimidine-4,7(3h,8h)-dione,3-[(2r)-2,3-dihydroxy-propyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methyl-

2.4 Create Date

2008-10-20

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₅F₂IN₄O₄
Molecular Weight	504.23 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	504.01061 g/mol
Monoisotopic Mass	504.01061 g/mol
Topological Polar Surface Area	106 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	772
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