Grundinformationen
- Standard-SMILES
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO- InChIKey
GJPICJJJRGTNOD-UHFFFAOYSA-N- Summenformel
- C27H29N5O6S
- Durchschnittliche Molmasse
- 551,6 g/mol
- Monoisotopische Masse
- 551,18385465
Überblick
Bosentan is a primary alcohol, a sulfonamide and a member of pyrimidines. It has a role as an antihypertensive agent and an endothelin receptor antagonist.
Namen und Bezeichner
- Bevorzugter Name
- Bosentan
- IUPAC
- 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
- Englischer Name
- Bosentan
- Summenformel
- C27H29N5O6S
- Molmasse
- 551.61
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
147536-97-8- PubChem CID
- 104865
- DTXSID
DTXSID7046627- ChEMBL
CHEMBL957- ChEBI
CHEBI:51450- UNII
- XUL93R30K2
- EC Number
- 643-099-1
- Nikkaji
- J594.472D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,8
- Polarare Oberfläche (TPSA)
- 154 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 11
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 39
- Formalladung
- 0
- Komplexität
- 839
Experimentelle und physikochemische Eigenschaften
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
Pharmaceuticals -> Antihypertensives
LogP
3.7
1.99
Solubility
Poorly soluble in water (1.0 mg/100 ml) and in aqueous solutions at low pH (0.1 mg/100 ml at pH 1.1 and 4.0; 0.2 mg/100 ml at pH 5.0). Solubility increases at higher pH values (43 mg/100 ml at pH 7.5).
9.04e-03 g/L
Human Drugs
Breast Feeding; Lactation; Milk, Human; Antihypertensive Agents; Cardiovascular Agents; Endothelin Receptor Antagonists; Vasodilator Agents
FDA approved drugs -> Active ingredient
EMA approved medicines: Human medicine
FDA approved drugs -> Active ingredient
Physikochemische Eigenschaften
- Schmelzpunkt
- 107 · 107-110°C
- Siedepunkt
- 742.3 · 742.3±70.0 °C(Predicted)
- Dichte
- 1.325 · 1.325±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 4.01 · 4.01±0.10(Predicted)
- Farbe
- White to Pale Yelloow
- CAS Datenbank
- 147536 · 147536-97-8(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P273, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Toxikologische Informationen
Hepatotoxicity
Bosentan is associated with elevations in serum aminotransferase levels above three times the upper limit of the normal range (ULN) in 3% to 18% of patients, averaging 7.6% using currently recommended doses. The enzyme elevations are usually self-limited and are rarely accompanied by symptoms, but can be more marked and persist and require dose reduction or discontinuation (in 3% to 4% of patients). Monthly monitoring of serum aminotransferase levels is recommended, with discontinuation for levels above 8 times the ULN or for values above 5 times the ULN that persist. There have also been rare reports of clinically apparent liver injury with jaundice associated with bosentan use. The onset of illness was usually within 1 to 6 months of starting bosentan, but cases arising during chronic therapy have also been described (Case 1). The enzyme pattern has typically been hepatocellular or mixed. Immunoallergic features are usually not present and autoantibodies are usually absent or present in low titer. Some cases have been severe and fatalities have been reported, but there have been no published reports of chronic hepatitis or vanishing bile duct syndrome attributed to bosentan. Autoimmune and immunoallergic features are usually not present.
Toxicity Summary
The most frequently observed adverse effect of bosentan overdose is headache. In a cyclosporine A interaction study, administration of 500 mg and 1,000 mg of bosentan twice daily in combination with cyclosporine A resulted in a 30-fold increase in trough plasma concentrations, leading to severe headache, nausea, and vomiting. No serious adverse events were reported. Additional findings included hypotension and tachycardia.
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Bosentan
vMost-DILI-concern
7
Box warning
DOI:10.1016/j.drudis.2016.02.015
Sicherheitsdaten
- hs_code
- 29350090
Chemie und Industrie
Pharmakologische Informationen
ATC Code
C02KX01
C - Cardiovascular system
QC - Cardiovascular system
Pharmacodynamics
Bosentan belongs to a class of drugs known as endothelin receptor antagonists (ERAs). Patients with PAH have elevated levels of endothelin, a potent blood vessel constrictor, in their plasma and lung tissue. Bosentan blocks the binding of endothelin to its receptors, thereby negating endothelin's deleterious effects.
Mechanism of Action
Endothelin-1 (ET-1) is a neurohormone, the effects of which are mediated by binding to ET<sub>A</sub> and ET<sub>B</sub> receptors in the endothelium and vascular smooth muscle. It displays a slightly higher affinity towards ET<sub>A</sub> receptors than ET<sub>B</sub> receptors. ET-1 concentrations are elevated in plasma and lung tissue of patients with pulmonary arterial hypertension, suggesting a pathogenic role for ET-1 in this disease. Bosentan is a specific and competitive antagonist at endothelin receptor types ET<sub>A</sub> and ET<sub>B</sub>.
Metabolism/Metabolites
Bosentan is metabolized in the liver by the cytochrome P450 enzymes CYP2C9 and CYP3A4 (and possibly CYP2C19), producing three metabolites, one of which, Ro 48-5033, is pharmacologically active and may contribute 10 to 20% to the total activity of the parent compound.
Bosentan has known human metabolites that include Hydroxy Bosentan and 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-[2,2-]bipyrimidinyl-4-yl]-benzenesulfonamide.
FDA Pharmacological Classification
XUL93R30K2
BOSENTAN ANHYDROUS
Established Pharmacologic Class [EPC] - Endothelin Receptor Antagonist
Mechanisms of Action [MoA] - Endothelin Receptor Antagonists
Mechanisms of Action [MoA] - Cytochrome P450 3A Inducers
Mechanisms of Action [MoA] - Cytochrome P450 2C9 Inducers
MeSH Pharmacological Classification
Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.
Compounds and drugs that bind to and inhibit or block the activation of ENDOTHELIN RECECPTORS.
Absorption, Distribution and Excretion
Absolute bioavailability is approximately 50% and food does not affect absorption.
Bosentan is eliminated by biliary excretion following metabolism in the liver.
18 L
4 L/h [patients with pulmonary arterial hypertension]
Verwendung und Herstellung
Anwendungen
VerwendenA mixed endothelin receptor antagonist. Used as a vasodilator. Antihypertensive.
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