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Also known as: 946150-57-8, Remetinostat [usan], Shp-141, Methylparaben suberohydroxamic acid phenyl ester, Methyl 4-((8-(hydroxyamino)-8-oxooctanoyl)oxy)benzoate, Nsc-748492

Molecular Formula

C₁₆H₂₁NO₆

Molecular Weight

323.34 g/mol

InChI Key

XDZAHHULFQIBFE-UHFFFAOYSA-N

FDA UNII

37NT056AT4

Remetinostat is a topical formulation containing the histone deacetylase (HDAC) inhibitor with potential antineoplastic activity. Upon cutaneous administration, SHP-141 selectively binds to and inhibits HDAC, resulting in an accumulation of highly acetylated histones in the skin (dermis and epidermis), the induction of chromatin remodeling, and the selective transcription of tumor suppressor genes. These events may result in the inhibition of tumor cell division and the induction of tumor cell apoptosis. HDACs, upregulated in many tumor cell types, are a family of metalloenzymes responsible for the deacetylation of chromatin histone proteins. Topical administration of SHP-141 allows for high concentrations of this agent locally while minimizing systemic toxicity.

1 2D Structure

Remetinostat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate

2.1.2 InChI

InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)

2.1.3 InChI Key

XDZAHHULFQIBFE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=CC=C(C=C1)OC(=O)CCCCCCC(=O)NO

2.2 Other Identifiers

2.2.1 UNII

37NT056AT4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Methyl 4-(8-(hydroxyamino)-8-oxooctanoyl)oxybenzoate

2.3.2 Depositor-Supplied Synonyms

1. 946150-57-8

2. Remetinostat [usan]

3. Shp-141

4. Methylparaben Suberohydroxamic Acid Phenyl Ester

5. Methyl 4-((8-(hydroxyamino)-8-oxooctanoyl)oxy)benzoate

6. Nsc-748492

7. 37nt056at4

8. Benzoic Acid, 4-((8-(hydroxyamino)-1,8-dioxooctyl)oxy)-, Methyl Ester

9. Methyl 4-{[8-(hydroxyamino)-8-oxooctanoyl]oxy}benzoate

10. Unii-37nt056at4

11. Remetinostat (usan/inn)

12. Remetinostat [inn]

13. Remetinostat [who-dd]

14. Methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate

15. Chembl3707219

16. Schembl12682510

17. Dtxsid20647779

18. Shp-141shp-141

19. Bcp30561

20. Ex-a3219

21. Wmb15057

22. Nsc748492

23. Akos037649302

24. Db14869

25. Nsc 748492

26. Bs-17956

27. Db-088836

28. Hy-100365

29. Cs-0018698

30. D10977

31. Shp-141; Shp 141; Shp141; Shape

32. Q27256692

33. Benzoic Acid,8-dioxooctyl]oxy]-, Methyl Ester (mp-shape)

2.4 Create Date

2008-08-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₁NO₆
Molecular Weight	323.34 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	323.13688739 g/mol
Monoisotopic Mass	323.13688739 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	390
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	1