ACT-132577 (CHEBI:76609)

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CHEBI:76609 - ACT-132577

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ChEBI ID	CHEBI:76609
ChEBI Name	ACT-132577
Stars
Definition	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.
Last Modified	15 July 2016
Submitter	Steve
Downloads	Molfile

Formula	C16H14Br2N6O4S
Net Charge	0
Average Mass	546.201
Monoisotopic Mass	543.91640
SMILES	NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
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)
InChIKey	DKULOVKANLVDEA-UHFFFAOYSA-N

Roles Classification

Biological Roles:	xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. endothelin receptor antagonist A hormone antagonist that blocks endothelin receptors. drug metabolite
Applications:	endothelin receptor antagonist A hormone antagonist that blocks endothelin receptors. renoprotective agent Any compound that is able to prevent damage to the kidneys. antihypertensive agent Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.

ChEBI Ontology

Outgoing Relation(s)
	ACT-132577 (CHEBI:76609) has functional parent ethylene glycol (CHEBI:30742)
	ACT-132577 (CHEBI:76609) has role antihypertensive agent (CHEBI:35674)
	ACT-132577 (CHEBI:76609) has role drug metabolite (CHEBI:49103)
	ACT-132577 (CHEBI:76609) has role endothelin receptor antagonist (CHEBI:51451)
	ACT-132577 (CHEBI:76609) has role renoprotective agent (CHEBI:231911)
	ACT-132577 (CHEBI:76609) has role xenobiotic metabolite (CHEBI:76206)
	ACT-132577 (CHEBI:76609) is a aromatic ether (CHEBI:35618)
	ACT-132577 (CHEBI:76609) is a organobromine compound (CHEBI:37141)
	ACT-132577 (CHEBI:76609) is a pyrimidines (CHEBI:39447)
	ACT-132577 (CHEBI:76609) is a sulfamides (CHEBI:51871)
Incoming Relation(s)
Incoming Relation(s)	macitentan (CHEBI:76607) has functional parent ACT-132577 (CHEBI:76609)

IUPAC Name
N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfuric diamide

Synonyms	Source
ACT-132577	ChEMBL
aprocitentan	ChEMBL
Aprocitentan	ChEMBL
Macitentan metabolite m6	ChEMBL
Tryvio	ChEMBL

Brand Name	Source
Jeraygo	ChEMBL

Manual Xrefs	Databases
US2008233188	Patent
WO2007119214	Patent
WO2008026156	Patent

Registry Numbers	Sources
Reaxys:11340634	Reaxys

Citations