Ruboxistaurin

Synopsis, Chemistry

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Also known as: 169939-94-0, Ly-333531, Ruboxistaurin [inn], Ly 333531, Ly333531, 721809wqcp

Molecular Formula

C₂₈H₂₈N₄O₃

Molecular Weight

468.5 g/mol

InChI Key

ZCBUQCWBWNUWSU-SFHVURJKSA-N

FDA UNII

721809WQCP

Ruboxistaurin has been investigated for the basic science of Type 2 Diabetes Mellitus and Type 1 Diabetes Mellitus.

1 2D Structure

Ruboxistaurin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

2.1.2 InChI

InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1

2.1.3 InChI Key

ZCBUQCWBWNUWSU-SFHVURJKSA-N

2.1.4 Canonical SMILES

CN(C)CC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O

2.1.5 Isomeric SMILES

CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O

2.2 Other Identifiers

2.2.1 UNII

721809WQCP

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 13-((dimethylamino)methyl)-10,11,14,15-tetrahydro-4,9:16,21-dimetheno-1h,13h-dibenzo(e,k)pyrrolo(3,4-h)(1,4,13)oxadiazacyclohexadecene-1,3(2h)-dione

2. Arxxant

3. Ly 333531

4. Ly-333531

5. Ruboxistaurin Mesilate Hydrate

2.3.2 Depositor-Supplied Synonyms

1. 169939-94-0

2. Ly-333531

3. Ruboxistaurin [inn]

4. Ly 333531

5. Ly333531

6. 721809wqcp

7. K00587a

8. (18s)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

9. Chembl432130

10. (9s)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9h,18h-5,21:12,17-di(metheno)dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19h)-dione

11. 9h,18h-5,21:12,17-dimethenodibenzo(e,k)pyrrolo(3,4-h)(1,4,13)oxadiazacyclohexadecine-18,20(19h)-dione, 9-((dimethylamino)methyl)-6,7,10,11-tetrahydro-, (9s)-

12. Unii-721809wqcp

13. 13-((dimethylamino)methyl)-10,11,14,15-tetrahydro-4,9:16,21-dimetheno-1h,13h-dibenzo(e,k)pyrrolo(3,4-h)(1,4,13)oxadiazacyclohexadecene-1,3(2h)-dione

14. (9r)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9h,18h-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20-dione

15. 9h,18h-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19h)-dione, 9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-, (9s)-

16. Ly4

17. 1uu3

18. Ruboxistaurin [mi]

19. Ruboxistaurin; Ly333531

20. Ruboxistaurin [vandf]

21. Chembl91829

22. Ruboxistaurin [mart.]

23. Ruboxistaurin [who-dd]

24. Cid_153999

25. Gtpl5263

26. Schembl2496701

27. Bdbm17055

28. Dtxsid00168775

29. Ex-a2313

30. Zinc3812168

31. Bdbm50128281

32. Nsc800873

33. Db11829

34. Nsc-800873

35. Zacyclohexadecine-18,20-dione

36. (9s)-9-((dimethylamino)methyl)-6,7,10,11-tetrahydro-9h,19h-5,21:12,17-dimethenodibenzo(e,k)pyrrolo(3,4-h)(1,4,13)oxadiazacyclohexadecene-18,20-dione

37. (s)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9h,18h-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19h)-dione

38. Ac-35844

39. Hy-10195

40. Cs-0002500

41. Ly-333,531

42. A12399

43. A902568

44. Q7376181

45. (18s)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1;{7,14}.0;{2,6}.0;{8,13}.0;{22,27}]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione

46. (9r)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9h,18h-5,21:12,17-dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadia

47. 18-dimethylaminomethyl-(18s)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione; Methane Sulphonic Acid Salt

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₈N₄O₃
Molecular Weight	468.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	468.21614077 g/mol
Monoisotopic Mass	468.21614077 g/mol
Topological Polar Surface Area	68.5 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	872
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

4.2 Metabolism/Metabolites

Ruboxistaurin has known human metabolites that include N-desmethyl LY333531.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560