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Radotinib

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ACTIVE PHARMA INGREDIENTS

2 KDMF

2 KDMF

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 926037-48-1, Supect, Iy-5511, Radotinib [inn], Iy5511, Radotinib(iy-5511)

Molecular Formula

C₂₇H₂₁F₃N₈O

Molecular Weight

530.5 g/mol

InChI Key

DUPWHXBITIZIKZ-UHFFFAOYSA-N

FDA UNII

I284LJY110

Radotinib is under investigation for the treatment of Leukemia, Myelogenous, Chronic, BCR-ABL Positive.

1 2D Structure

Radotinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide

2.1.2 InChI

InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)

2.1.3 InChI Key

DUPWHXBITIZIKZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=NC=CN=C5

2.2 Other Identifiers

2.2.1 UNII

I284LJY110

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-methyl-n-(3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl)-3-(4-pyrazin-2-ylpyrimidin-2-ylamino)benzamide

2. 4-methyl-n-(3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl)-3-(4-pyrazin-2-ylpyrimidin-2-ylamino)benzamide Hydrochloride

3. Iy5511

4. Iy5511hcl

2.3.2 Depositor-Supplied Synonyms

1. 926037-48-1

2. Supect

3. Iy-5511

4. Radotinib [inn]

5. Iy5511

6. Radotinib(iy-5511)

7. 4-methyl-n-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide

8. I284ljy110

9. 926037-48-1 (free Base)

10. 4-methyl-n-[3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyrazin-2-yl)pyrimidin-2-yl]amino}benzamide

11. 4-methyl-n-(3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl)-3-(4-(pyrazin-2-yl)pyrimidin-2-ylamino)benzamide

12. Iy5511hcl

13. 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyrazin-2-yl)pyrimidin-2-yl)amino)benzamide

14. Unii-i284ljy110

15. Radotinib [mi]

16. Radotinib (iy-5511)

17. Radotinib; Iy-5511;

18. Radotinib [who-dd]

19. Gtpl7814

20. Schembl3359952

21. Chembl4297524

22. Dtxsid90239069

23. Bcp12554

24. Ex-a1035

25. Mfcd27956910

26. Nsc800989

27. S8134

28. Zinc59749972

29. Akos026750428

30. Akos032950010

31. Ccg-269914

32. Db12323

33. Iy 5511

34. Nsc-800989

35. Sb11083

36. Ncgc00390586-01

37. Ncgc00481590-01

38. Ac-30633

39. As-55884

40. Da-40474

41. Kb-146009

42. B5846

43. Ft-0700508

44. A13029

45. 2?,3?,17?-trihydroxy-7?-6-oxo-5?-androstan

46. J-690392

47. Q15269680

48. Benzamide, 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(2-pyrazinyl)-2-pyrimidinyl)amino)-

2.4 Create Date

2007-05-22

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₁F₃N₈O
Molecular Weight	530.5 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	530.17904181 g/mol
Monoisotopic Mass	530.17904181 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	818
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

4 Drug and Medication Information

4.1 Drug Indication

Radotinib is indicated for the treatment of different types of cancer, most notably Philadelphia chromosome-positive (Ph+) chronic myeloid leukemia (CML) with resistance or intolerance of other Bcr-Abl tyrosine-kinase inhibitors, such as patients resistant or intolerant to imatinib.

5 Pharmacology and Biochemistry

5.1 Mechanism of Action

Philadelphia chromosome positive (Ph+) leukemia is driven by the constitutive enzymatic activity of the BCR-ABL1 fusion kinase. Tyrosine kinase inhibitors (TKIs) that block the activity of BCR-ABL1 are successfully used clinically to treat chronic myeloid leukemia (CML) and Philadelphia chromosome-positive acute lymphoblastic leukemia (Ph+ ALL).

KDMF