Aprocitentan

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Also known as: 1103522-45-7, Act-132577, Aprocitentan [usan], Macitentan metabolite m6, Mzi81hv01p, 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine

Molecular Formula

C₁₆H₁₄Br₂N₆O₄S

Molecular Weight

546.2 g/mol

InChI Key

DKULOVKANLVDEA-UHFFFAOYSA-N

FDA UNII

MZI81HV01P

Aprocitentan is under investigation in clinical trial NCT03541174 (A Research Study to Show the Effect of Aprocitentan in the Treatment of Difficult to Control (Resistant) High Blood Pressure (Hypertension) and Find Out More About Its Safety).

1 2D Structure

Aprocitentan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine

2.1.2 InChI

InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)

2.1.3 InChI Key

DKULOVKANLVDEA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br

2.2 Other Identifiers

2.2.1 UNII

MZI81HV01P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Act-132577

2. N-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)sulfuric Diamide

3. Sulfamide, N-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)-

2.3.2 Depositor-Supplied Synonyms

1. 1103522-45-7

2. Act-132577

3. Aprocitentan [usan]

4. Macitentan Metabolite M6

5. Mzi81hv01p

6. 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine

7. Chembl2165326

8. Chebi:76609

9. N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfuric Diamide

10. N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]sulfamide

11. Sulfamide, N-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)-

12. Despropyl Macitentan

13. N-despropyl-macitentan

14. Unii-mzi81hv01p

15. N-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)sulfamide

16. N-(5-(4-bromophenyl)-6-(2-((5-bromopyrimidin-2-yl)oxy)ethoxy)pyrimidin-4-yl)sulfuric Diamide

17. Act 132577

18. Aprocitentan (usan/inn)

19. Aprocitentan [inn]

20. Schembl3646065

21. Aprocitentan (act-132577)

22. Gtpl10070

23. Amy39078

24. Bcp28125

25. Ex-a4419

26. Bdbm50395672

27. Who 10552

28. Zinc95553608

29. Db15059

30. Ncgc00378592-01

31. Ac-36529

32. As-82256

33. Hy-15895

34. Db-130379

35. D11441

36. D87138

37. A922313

38. Q27146161

39. Act-132577; Act 132577; Act132577

40. 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine.

41. N-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)-sulfamide

42. N-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)sulfuric Diamide

43. N-(5-(4-bromophenyl)-6-(2-((5-bromopyrimidin-2-yl)oxy)ethoxy)pyrimidin-4-yl)sulfamide

2.4 Create Date

2008-12-15

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄Br₂N₆O₄S
Molecular Weight	546.2 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	545.91435 g/mol
Monoisotopic Mass	543.91640 g/mol
Topological Polar Surface Area	151 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	597
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