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Synopsis

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Chemistry

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Also known as: 592542-59-1, On-01910, On 01910, Rigosertib [usan], 67dow7f9gl, Rigosertib (usan)

Molecular Formula

C₂₁H₂₅NO₈S

Molecular Weight

451.5 g/mol

InChI Key

OWBFCJROIKNMGD-BQYQJAHWSA-N

FDA UNII

67DOW7F9GL

Rigosertib is a synthetic benzyl styryl sulfone analogue and Ras mimetic, with potential antineoplastic activity. Upon administration, rigosertib targets and binds to Ras-binding domain (RBD) found in many Ras effector proteins, including Raf kinase and phosphatidylinositol 3-kinase (PI3K). This prevents Ras from binding to its targets and inhibits Ras-mediated signaling pathways, including Ras/Raf/Erk, Ras/CRAF/polo-like kinase1 (Plk1), and Ras/ PI3K/Akt signaling pathways. This induces cell cycle arrest and apoptosis and inhibits proliferation in a variety of susceptible tumor cells.

1 2D Structure

Rigosertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid

2.1.2 InChI

InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+

2.1.3 InChI Key

OWBFCJROIKNMGD-BQYQJAHWSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC(=O)O

2.1.5 Isomeric SMILES

COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

67DOW7F9GL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (n-(2-methyloxy-5-(2',4',6'-trimethoxystyrylsulfonyl)methylenephenyl)amino)acetic Acid

2. N-(2-methoxy-5-((((e)-2-(2,4,6-trimethoxyphenyl)vinyl)sulfonyl)methyl)phenyl)glycine

3. On 01910

4. On 01910.na

5. On-01910

6. On01910

7. Rigosertib Sodium

8. Sodium (n-(2-methyloxy-5-(2',4',6'-trimethoxystyrylsulfonyl)methylenephenyl)amino)acetate

2.3.2 Depositor-Supplied Synonyms

1. 592542-59-1

2. On-01910

3. On 01910

4. Rigosertib [usan]

5. 67dow7f9gl

6. Rigosertib (usan)

7. 2-[2-methoxy-5-[[(e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic Acid

8. (e)-2-((2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)phenyl)amino)acetic Acid

9. N-[2-methoxy-5-({[(e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine

10. N-[2-methoxy-5-[[[(1e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]phenyl]glycine

11. Rigosertib [usan:inn]

12. Unii-67dow7f9gl

13. Rigosertibum

14. 6fs

15. N-(2-methoxy-5-((((1e)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl)methyl)phenyl)glycine

16. Rigosertib [inn]

17. Rigosertib [who-dd]

18. Estybon (proposed Trade Name)

19. Schembl498623

20. Schembl498624

21. Gtpl7833

22. Chembl1241855

23. On01910.na

24. Dtxsid30207984

25. 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]anilino]acetic Acid

26. Chebi:124939

27. Chebi:145417

28. Bcp08296

29. Ex-a4346

30. Zinc3942646

31. Bdbm50060917

32. Akos015966442

33. Db12146

34. Glycine, N-[2-methoxy-5-[[[(1e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]phenyl]-

35. (e)-on 01910

36. 2-[[2-methoxy-5-[[(e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]amino]acetic Acid

37. Ac-32479

38. As-35249

39. On-01910on-01910

40. D10154

41. On-01910;on01910;on 01910

42. Brd-k55187425-236-01-1

43. Q21099552

44. (e)-2-(5-((2,4,6-trimethoxystyrylsulfonyl)methyl)-2-methoxyphenylamino)acetic Acid

45. [2-methoxy-5-({[(e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetic Acid

46. [2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetic Acid

47. N-(2-methoxy-5-((((1e)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl)methyl) Phenyl)glycine

48. N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine

49. Glycine, N-(2-methoxy-5-((((1e)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl) Methyl)phenyl)-

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₅NO₈S
Molecular Weight	451.5 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	451.13008793 g/mol
Monoisotopic Mass	451.13008793 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	678
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

Protein Kinase Inhibitors

Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)

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Rigosertib

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