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CHEBI:76609 - ACT-132577
| 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: | endothelin receptor antagonist A hormone antagonist that blocks endothelin receptors. xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. |
| Applications: | endothelin receptor antagonist A hormone antagonist that blocks endothelin receptors. 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 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) |
| 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 |
| Manual Xrefs | Databases |
|---|---|
| US2008233188 | Patent |
| WO2007119214 | Patent |
| WO2008026156 | Patent |
| Registry Numbers | Sources |
|---|---|
| Reaxys:11340634 | Reaxys |
| Citations |
|---|