Aprocitentan
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
Molecular Identity
Aprocitentan
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
PubChem CID: 25099191
ACT-132577 is a member of the class of sulfamides in which one of the amino groups of sulfonamide is substituted by a 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl group. An active metabolite of macitentan (obtained by oxidative depropylation), an orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an antihypertensive agent, a drug metabolite, an endothelin receptor antagonist and a xenobiotic metabolite. It is an aromatic ether, an organobromine compound, a member of pyrimidines and a member of sulfamides. It is functionally related to an ethylene glycol.
2D Structure
Properties
C16H14Br2N6O4S
Molecular Formula
546.20
Molecular Weight
g/mol
545.9144
Exact Mass
Da
2.4
XLogP
Drug-like (Lipinski: < 5)
151
TPSA
May have limited oral absorption
2
H-Bond Donors
10
H-Bond Acceptors
597
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Aprocitentan1103522-45-7ACT-132577TryvioMacitentan metabolite m6MZI81HV01P5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidineCHEBI:76609N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfuric diamideSulfamide, N-(5-(4-bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)-N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]aminosulfonamideaprocitentanum5-(4-bromophenyl)-4-(2-(5-bromopyrimidin-2-yl)oxyethoxy)-6-(sulfamoylamino)pyrimidineN-(5-(4-bromophenyl)-6-(2-((5-bromopyrimidin-2-yl)oxy)ethoxy)pyrimidin-4-yl)aminosulfonamideN-(5-(4-BROMOPHENYL)-6-(2-((5-BROMOPYRIMIDIN-2-YL)OXY)ETHOXY)PYRIMIDIN-4-YL)SULFURIC DIAMIDE
Data from PubChem (NCBI)
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