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Macitentan

HCID 16004692
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Grundinformationen

CAS
441798-33-0
Standard-SMILES
CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey
JGCMEBMXRHSZKX-UHFFFAOYSA-N
Summenformel
C19H20Br2N6O4S
Durchschnittliche Molmasse
588,282 g/mol
Monoisotopische Masse
585,96334832

Namen und Bezeichner

Bevorzugter Name
Macitentan
IUPAC
N-[5-(4-Bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]-N'-propylsulfuric diamide
Englischer Name
macitentan
Summenformel
C19H20Br2N6O4S
Molmasse
588.27

Namen und Synonyme

5-(4-BROMOPHENYL)-6-[2-(5-BROMOPYRIMIDIN-2-YL)OXYETHOXY]-N-(PROPYLSULFAMOYL)PYRIMIDIN-4-AMINECS-643MaximitanMasititanACT-064992ACT 064992macitentanActelion-1Macitentan CRSMacitentan, >=99%

Datenbank-Bezeichner

CAS
441798-33-0
PubChem CID
16004692
DTXSID
DTXSID50196063
ChEMBL
CHEMBL2103873
ChEBI
CHEBI:76607
UNII
Z9K9Y9WMVL
EC Number
810-007-8
Nikkaji
J2.832.870B

Eigenschaften

Physikochemische Eigenschaften

Siedepunkt
692.4 · 692.4±65.0 °C(Predicted)
Dichte
1.675 · 1.675
storage temp.
-20 °C · Store at -20°C
Löslichkeit
24.4 mg/mL · ≥24.4 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
Aggregatzustand
solid
pka
4.99 · 4.99±0.50(Predicted)
Farbe
White to off-white
InChI
InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)
InChIKey
JGCMEBMXRHSZKX-UHFFFAOYSA-N
SMILES
S(NC1C(C2=CC=C(Br)C=C2)=C(OCCOC2=NC=C(Br)C=N2)N=CN=1)(NCCC)(=O)=O

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

Sicherheitsdaten

wgk
WGK 3
Speicherklasse
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications
Repr. 1B

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungMacitentan (also known as ACT-064992) received US FDA approval in October 2013 for the treatment of pulmonary arterial hypertension (PAH) (WHO group I) to delay disease progression. Treatment options include phosphodiesterase type 5 inhibitors, prostacyclins, and the endothelin receptor antagonists bosentan and ambrisentan. Macitentan was discovered through SAR studies starting with the bosentan structure with three main goals: (1) to increase potency for both endothelin receptor A and B (ETA and ETB) subtypes; (2) to improve tissue distribution to reach the target receptors; and (3) to avoid bile salt transport inhibition. Starting with the bosentan sulfonamido-pyrimidinyl central core, potency was increased 10-fold via incorporation of a bromopyrimidinyl ethylene glycol ether, as found in the clinical endothelin antagonist, T-0201. An aryl ether in bosentan was replaced with the bromophenyl group in macitentan, and a substituent on the 2-position of the central pyrimidine was replaced with hydrogen. Several sulfonamides and alkyl sulfamates were explored, with the propylsulfamate providing the best combination of in vitro potency, especially for ETB antagonism, and in vivo efficacy.

VerwendenMacitentan is an endothelin receptor antagonist that is used in the therapy of pulmonary arterial hypertension (PAH). It also reduced hospitalization for PAH. Macitentan was approved for PAH by the United States Food and Drug Administration (FDA) in 2013. Macitentan has been associated with a low rate of serum enzyme elevations during therapy, but has yet to be implicated in cases of clinically apparent acute liver injury.

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上海波以尔化工有限公司[email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]

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Ergänzende Hinweise · 1 Eintrag

DefinitionChEBI: Macitentan is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl and propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an endothelin receptor antagonist, an antihypertensive agent and an orphan drug. It is an organobromine compound, a member of pyrimidines, an aromatic ether, a ring assembly and a member of sulfamides. It is functionally related to an ethylene glycol and an ACT-132577.