CAS1187431-43-1

Chemistry, 1 End Use API, 10 Related Intermediates

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Also known as: 1187431-43-1, Trametinib dmso solvate, Trametinib dmso, Gsk1120212b, Trametinib (dmso solvate), Unii-bsb9vj5tut

Molecular Formula

C₂₈H₂₉FIN₅O₅S

Molecular Weight

693.5 g/mol

InChI Key

OQUFJVRYDFIQBW-UHFFFAOYSA-N

FDA UNII

BSB9VJ5TUT

Trametinib Dimethyl Sulfoxide is a dimethyl sulfoxide (DMSO) solvated form of trametinib, an orally bioavailable inhibitor of mitogen-activated protein kinase kinase (MAP2K; MAPK/ERK kinase; MEK) 1 and 2, with potential antineoplastic activity. Upon oral administration, trametinib specifically binds to and inhibits MEK 1 and 2, resulting in an inhibition of growth factor-mediated cell signaling and cellular proliferation in various cancers. MEK 1 and 2, dual specificity serine/threonine and tyrosine kinases often upregulated in various cancer cell types, play a key role in the activation of the RAS/RAF/MEK/ERK signaling pathway that regulates cell growth.

1 2D Structure

CAS1187431-43-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide;methylsulfinylmethane

2.1.2 InChI

InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3

2.1.3 InChI Key

OQUFJVRYDFIQBW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5.CS(=O)C

2.2 Other Identifiers

2.2.1 UNII

BSB9VJ5TUT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1187431-43-1

2. Trametinib Dmso Solvate

3. Trametinib Dmso

4. Gsk1120212b

5. Trametinib (dmso Solvate)

6. Unii-bsb9vj5tut

7. Chebi:75991

8. Bsb9vj5tut

9. Gsk-1120212b

10. Trametinib Dimethyl Sulfoxide [usan]

11. N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2h)-yl)phenyl)acetamide Compound With (methylsulfinyl)methane (1:1)

12. Mekinst

13. N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide;methylsulfinylmethane

14. Mekinist (tn)

15. Schembl1516331

16. Chembl2105741

17. Dtxsid30152223

18. Jtp-74057 (dmso Solvate)

19. Amy30057

20. Bcp06093

21. Ex-a5800

22. Gsk-1120212 (dmso Solvate)

23. Hy-10999a

24. Mfcd21609250

25. S4484

26. Cs-0061

27. Ac-30850

28. As-17069

29. Trametinib Dimethyl Sulfoxide (jan/usan)

30. Trametinib Dimethyl Sulfoxide [mi]

31. Trametinib Dimethyl Sulfoxide [jan]

32. Ft-0696678

33. Trametinib Dimethyl Sulfoxide [who-dd]

34. D10176

35. Trametinib Dimethyl Sulfoxide [orange Book]

36. J-524976

37. Q27145671

38. Gsk-1120212 Dmso Solvate;jtp-74057 Dmso Solvate

39. Acetamide, N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-3,4,6,7-tetrahydro-6,8- Dimethyl-2,4,7-trioxopyrido(4,3-d)pyrimidin-1(2h)-yl)phenyl)-, Compd. With 1,1'- Sulfinylbis(methane) (1:1)

40. Acetamide, N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido(4,3-d)pyrimidin-1(2h)-yl)phenyl)-, Compd. With 1,1'-sulfinylbis(methane) (1:1)

41. Equimolecular Combination Of N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8- Dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido(4,3-d)pyrimidin-1(2h)- Yl)phenyl)acetamide With Dimethyl-lambda(sup 4)-sulfanone

42. N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2h)-yl)phenyl)acetamide Dimethyl Sulfoxide Complex

43. N-(3-(3-cyclopropyl-5-((2-fluoro-4-iodophenyl)amino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2h)-yl)phenyl)acetamide(methylsulfinyl)methane

44. N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1h,2h,3h,4h,6h,7h-pyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide; Methanesulfinylmethane

45. N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2h)-yl}phenyl)acetamide--(methylsulfinyl)methane (1/1)

2.4 Create Date

2011-04-04

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₉FIN₅O₅S
Molecular Weight	693.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	693.09182 g/mol
Monoisotopic Mass	693.09182 g/mol
Topological Polar Surface Area	138 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	1120
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	2