Resmetirom

Synopsis, Chemistry

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Also known as: Mgl-3196, 920509-32-6, Via-3196, Mgl 3196, 2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile, Resmetirom [usan]

Molecular Formula

C₁₇H₁₂Cl₂N₆O₄

Molecular Weight

435.2 g/mol

InChI Key

FDBYIYFVSAHJLY-UHFFFAOYSA-N

FDA UNII

RE0V0T1ES0

MGL-3196 has been used in trials studying the treatment of Non-alcoholic steatohepatitis and Heterozygous Familial Hypercholesterolemia.

1 2D Structure

Resmetirom

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2.1.2 InChI

InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)

2.1.3 InChI Key

FDBYIYFVSAHJLY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C1=CC(=NNC1=O)OC2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C(=N3)C#N)Cl

2.2 Other Identifiers

2.2.1 UNII

RE0V0T1ES0

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yloxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro(1,2,4)triazine-6-carbonitrile

2. Mgl-3196

2.3.2 Depositor-Supplied Synonyms

1. Mgl-3196

2. 920509-32-6

3. Via-3196

4. Mgl 3196

5. 2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

6. Resmetirom [usan]

7. Mgl3196

8. Re0v0t1es0

9. Chembl3261331

10. 1,2,4-triazine-6-carbonitrile, 2-(3,5-dichloro-4-((1,6-dihydro-5-(1-methylethyl)-6-oxo-3-pyridazinyl)oxy)phenyl)-2,3,4,5-tetrahydro-3,5-dioxo-

11. 2-(3,5-dichloro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-(1,2,4)triazine-6-carbonitrile

12. 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1h-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

13. 2-[3,5-dichloro-4-[(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy]phenyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

14. Unii-re0v0t1es0

15. Resmetirom [inn]

16. Resmetirom (usan/inn)

17. Resmetirom (mgl-3196)

18. Schembl2927241

19. Gtpl12026

20. Via3196

21. Hms3746a03

22. Amy16881

23. Bcp24624

24. Ex-a2477

25. Vlb50932

26. Bdbm50012905

27. Mfcd26142653

28. S6663

29. Who 10850

30. Zinc34842512

31. Akos032945066

32. Cs-6179

33. Db12914

34. Sb16825

35. Compound 53 [pmid: 24712661]

36. Ac-31458

37. Bs-17855

38. Hy-12216

39. Sy289460

40. Db-127167

41. C77150

42. D11602

43. Q27288071

44. 2-(3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yloxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro(1,2,4)triazine-6-carbonitrile

45. 2-(3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yloxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

46. 2-(4-(1,6-dihydro-5-isopropyl-6-oxopyridazin-3-yloxy)-3,5-dichlorophenyl)-2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazine-6-carbonitrile

47. 2-[3,5-dichloro-4-(5-isopropyl-6-oxo-1,6-dihydro-pyridazin-3-yloxy)-phenyl]-3,5-dioxo-2,3,4,5-tetrahydro-[1,2,4]triazine-6-carbonitrile

2.4 Create Date

2007-03-19

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₂Cl₂N₆O₄
Molecular Weight	435.2 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	434.0297083 g/mol
Monoisotopic Mass	434.0297083 g/mol
Topological Polar Surface Area	136 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	878
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