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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 179545-77-8, Bay 12-9566, Bay-12-9566, (s)-4-(4'-chloro-[1,1'-biphenyl]-4-yl)-4-oxo-2-((phenylthio)methyl)butanoic acid, Am1zx94exh, Bay-129566

Molecular Formula

C₂₃H₁₉ClO₃S

Molecular Weight

410.9 g/mol

InChI Key

JXAGDPXECXQWBC-LJQANCHMSA-N

FDA UNII

AM1ZX94EXH

Tanomastat is a biphenyl matrix metalloproteinase (MMP) inhibitor (MMPI) with potential antineoplastic activity. Tanomastat inhibits MMP-2, MMP-3, and MMP-9, inhibiting extracellular matrix degradation and potentially inhibiting angiogenesis, tumor growth and invasion, and metastasis. MMPs consist of at least 18 zinc-containing endo-proteinases that are capable of degrading collagen and proteoglycan.

1 2D Structure

Tanomastat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid

2.1.2 InChI

InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1

2.1.3 InChI Key

JXAGDPXECXQWBC-LJQANCHMSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)SCC(CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)C(=O)O

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)SC[C@@H](CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

AM1ZX94EXH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bay 12-9566

2. Bay 12-9566n

3. Bay 129566

4. Bay-12-9566

2.3.2 Depositor-Supplied Synonyms

1. 179545-77-8

2. Bay 12-9566

3. Bay-12-9566

4. (s)-4-(4'-chloro-[1,1'-biphenyl]-4-yl)-4-oxo-2-((phenylthio)methyl)butanoic Acid

5. Am1zx94exh

6. Bay-129566

7. Chembl261932

8. (s)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic Acid

9. (2s)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic Acid

10. [1,1'-biphenyl]-4-butanoic Acid, 4'-chloro-gamma-oxo-alpha-[(phenylthio)methyl]-, (alphas)-

11. C23h19clo3s

12. Tanomastat [usan:inn]

13. Unii-am1zx94exh

14. (1,1'-biphenyl)-4-butanoic Acid, 4'-chloro-gamma-oxo-alpha-((phenylthio)methyl)-, (alphas)-

15. Tanomastat [inn]

16. Tanomastat (usan/inn)

17. Tanomastat [usan]

18. Tanomastat [who-dd]

19. Schembl153066

20. Bay12-9566

21. Gtpl6468

22. Bay 129566

23. Dtxsid60870145

24. Chebi:188765

25. Ex-a7633

26. Bay 12-9566n

27. Bdbm50084661

28. Akos015911399

29. Bay 12-9566 N

30. Db06276

31. (s)-4'-chloro-gamma-oxo-alpha-((phenylthio)methyl)(1,1'-biphenyl)-4-butanoic Acid

32. Hy-12168

33. Cs-0003131

34. Ft-0674808

35. Ns00068311

36. C90420

37. D03802

38. (1,1'-biphenyl)-4-butanoic Acid, 4'-chloro-gamma-oxo-alpha-((phenylthio)methyl)-, (s)-

39. (2s)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulanylmethyl)butanoic Acid

40. (s)-3-((4'-chloro-4-biphenylyl)carbonyl)-2-((phenylthio)methyl)propionic Acid

41. (s)-4-(4'-chloro-[1,1'-biphenyl]-4-yl)-4-oxo-2-((phenylthio)methyl)butanoicacid

42. 4-(4''-chloro-biphenyl-4-yl)-4-oxo-2-phenylsulfanylmethyl-butyric Acid(bay-12-9566)

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₁₉ClO₃S
Molecular Weight	410.9 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	79.7
Heavy Atom Count	28
Formal Charge	0
Complexity	504
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