Ninlaro

Synopsis, Chemistry

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Also known as: 1239908-20-3, Ixazomib citrate (ester), Ixazomib citrate [usan], 46cwk97z3k, 2-[4-(carboxymethyl)-2-[(1r)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid, Unii-46cwk97z3k

Molecular Formula

C₂₀H₂₃BCl₂N₂O₉

Molecular Weight

517.1 g/mol

InChI Key

MBOMYENWWXQSNW-AWEZNQCLSA-N

FDA UNII

46CWK97Z3K

Ixazomib Citrate is the citrate salt form of ixazomib, an orally bioavailable second generation proteasome inhibitor (PI) with potential antineoplastic activity. Ixazomib inhibits the activity of the proteasome, blocking the targeted proteolysis normally performed by the proteasome, which results in an accumulation of unwanted or misfolded proteins; disruption of various cell signaling pathways may follow, resulting in the induction of apoptosis. Compared to first generation PIs, second generation PIs may have an improved pharmacokinetic profile with increased potency and less toxicity. Proteasomes are large protease complexes that degrade unneeded or damaged proteins that have been ubiquinated.

1 2D Structure

Ninlaro

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

2.1.2 InChI

InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1

2.1.3 InChI Key

MBOMYENWWXQSNW-AWEZNQCLSA-N

2.1.4 Canonical SMILES

B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)C(CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl

2.1.5 Isomeric SMILES

B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl

2.2 Other Identifiers

2.2.1 UNII

46CWK97Z3K

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1239908-20-3

2. Ixazomib Citrate (ester)

3. Ixazomib Citrate [usan]

4. 46cwk97z3k

5. 2-[4-(carboxymethyl)-2-[(1r)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic Acid

6. Unii-46cwk97z3k

7. 1,3,2-dioxaborolane-4,4-diacetic Acid, 2-((1r)-1-((2-((2,5-dichlorobenzoyl)amino)acetyl)amino)-3-methylbutyl)-5-oxo-

8. 1,3,2-dioxaborolane-4,4-diacetic Acid, 2-[(1r)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-

9. 2,2'-(2-((1r)-1-((n-(2,5-dichlorobenzoyl)glycyl)amino)-3-methylbutyl)-5-oxo-1,3,2-dioxaborolane-4,4-diyl)diacetic Acid

10. 2,2'-{2-[(1r)-1-{[n-(2,5-dichlorobenzoyl)glycyl]amino}-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic Acid

11. Ninlaro (tn)

12. Ixazomib Citrate [mi]

13. Ixazomib Citrate (jan/usan)

14. Ixazomib Citrate [jan]

15. Schembl4427479

16. Chembl3545432

17. Chebi:90939

18. Dtxsid60924652

19. Ixazomib Citrate [who-dd]

20. Bcp16600

21. Ex-a3660

22. Nsc767907

23. S4432

24. Akos030632768

25. Ixazomib Citrate [orange Book]

26. Zinc200299610

27. Cs-1720

28. Nsc-767907

29. Ncgc00522453-01

30. Ncgc00522453-02

31. 2,2'-{2-[(1r)-1-({[(2,5-dichlorobenzoyl)amino]acetyl}amino)-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic Acid

32. Ac-35344

33. As-75031

34. Hy-10452

35. C71946

36. D10131

37. Mln9708; Mln-9708; Mln 9708;ixazomib-prodrug

38. Q27162929

39. (r)-2,2'-(2-(1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutyl)-5-oxo-1,3,2-dioxaborolane-4,4-diyl)diacetic Acid

40. 2,2'-{2-[(1r)-1-({[(2,5-dichlorobenzoy)amino]acetyl}amino)-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic Acid

41. 2-[(1r)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diacetic Acid

42. 2-[4-(carboxymethyl)-2-[(1r)-1-{2-[(2,5-dichlorophenyl)formamido]acetamido}-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic Acid

2.4 Create Date

2012-03-21

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃BCl₂N₂O₉
Molecular Weight	517.1 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	516.0873659 g/mol
Monoisotopic Mass	516.0873659 g/mol
Topological Polar Surface Area	168 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	797
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