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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

CAS1187431-43-1
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 Weight 693.5 g/mol
Molecular Formula C28H29FIN5O5S
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass693.09182 g/mol
Monoisotopic Mass693.09182 g/mol
Topological Polar Surface Area138 Ų
Heavy Atom Count41
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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