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Chemistry

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Also known as: 1218778-77-8, Lde225 diphosphate, Sonidegib diphosphate, Erismodegib phosphate, Sonidegib (diphosphate), W421ai34uw
Molecular Formula
C26H32F3N3O11P2
Molecular Weight
681.5  g/mol
InChI Key
RWIVSVMMGFFZIJ-VWDRLOGHSA-N
FDA UNII
W421AI34UW

Sonidegib Phosphate
1 2D Structure

Sonidegib Phosphate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;phosphoric acid
2.1.2 InChI
InChI=1S/C26H26F3N3O3.2H3O4P/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29;2*1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33);2*(H3,1,2,3,4)/t16-,17+;;
2.1.3 InChI Key
RWIVSVMMGFFZIJ-VWDRLOGHSA-N
2.1.4 Canonical SMILES
CC1CN(CC(O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F.OP(=O)(O)O.OP(=O)(O)O
2.1.5 Isomeric SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F.OP(=O)(O)O.OP(=O)(O)O
2.2 Other Identifiers
2.2.1 UNII
W421AI34UW
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1218778-77-8

2. Lde225 Diphosphate

3. Sonidegib Diphosphate

4. Erismodegib Phosphate

5. Sonidegib (diphosphate)

6. W421ai34uw

7. 1218778-77-8 (phosphate)

8. Nvp-lde225 Diphosphate

9. Sonidegib Phosphate (usan)

10. (1,1'-biphenyl)-3-carboxamide, N-(6-((2r,6s)-2,6-dimethyl-4-morpholinyl)-3-pyridinyl)-2-methyl-4'-(trifluoromethoxy)-, Rel-, Phosphate (1:2)

11. N-(6-((2r,6s)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide Bis(phosphate)

12. Sonidegib Phosphate [usan]

13. Lde225 (diphosphate)

14. Unii-w421ai34uw

15. Sonidegib Phosphate [usan:inn]

16. Odomzo (tn)

17. Sonidegib Bisphosphate

18. Erismodegib Diphosphate

19. Nvp-lde 225 Diphosphate

20. Nvp-lde225 Diphosphate Salt

21. Chembl3137317

22. Sonidegib Phosphate [mi]

23. Chebi:90864

24. Dtxsid90669468

25. Bcp11860

26. Ex-a1556

27. Sonidegib Phosphate [who-dd]

28. Akos015994565

29. Cs-1175

30. Fe-0016

31. Sonidegib Diphosphate [ema Epar]

32. Sonidegib Phosphate [orange Book]

33. Hy-16582

34. Nvp-lde 225 Diphosphatesonidegib Diphosphate

35. D10729

36. A907209

37. Q27162838

38. Erismodegib Diphosphate, Nvp-lde225 (diphosphate Salt)

39. N-(6-((2r,6s)-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-(1,1'-biphenyl)-3-carboxamide Diphosphate

40. N-[6-[(2r,6s)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;phosphoric Acid

41. N-{6-[(2r,6s)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl}-2-methyl-4'-(trifluoromethoxy)-3-biphenylcarboxamide Phosphate (1:2)

42. Phosphoric Acid--n-{6-[(2r,6s)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide (2/1)

43. Rel-n-(6-((2r,6s)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide Bis(phosphate)

44. Rel-n-{6-[(2r,6s)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide Bis(phosphate)

2.3.2 Other Synonyms

1. Erismodegib

2. Sonidegib

3. Lde 225

4. Sonidegib Phospate

2.4 Create Date
2010-04-26
3 Chemical and Physical Properties
Molecular Weight 681.5 g/mol
Molecular Formula C26H32F3N3O11P2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count5
Exact Mass681.14641733 g/mol
Monoisotopic Mass681.14641733 g/mol
Topological Polar Surface Area219 Ų
Heavy Atom Count45
Formal Charge0
Complexity741
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
4 Drug and Medication Information
4.1 Drug Indication

Odomzo is indicated for the treatment of adult patients with locally advanced basal cell carcinoma (BCC) who are not amenable to curative surgery or radiation therapy.


5 Pharmacology and Biochemistry
5.1 ATC Code

L01XJ02


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29-May-2021
29-May-2021
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