Bosentan

HCID 104865CAS 147536-97-8

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

Bosentan147536-97-8Tracleerbosentan anhydrousRo 47-0203bosentanumRo-47-0203Anhydrous bosentan4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamideDTXSID7046627p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamideXUL93R30K2
Weitere Namen anzeigen
Bosentan impurityBosentan USP/EP/BPActelionro47-0203ro47-0203/039Bosentan 13C6Bosentan - Bio-X ?bosentan , CID 104865Bosentan, 10 mM in DMSO
Ro-47-0203/0294-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl)benzenesulfornamideBenzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-DTXCID5026627CHEBI:514504-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamideBenzenesulfonamide, 4-(1,1-dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-Ro-470203029

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

Experimentelle und physikochemische Eigenschaften

Drugs · 3 Einträge

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals

Pharmaceuticals -> Antihypertensives

LogP · 2 Einträge

3.7

1.99

Solubility · 2 Einträge

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 · 4 Einträge

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

Physical DescriptionSolid
Collision Cross Section229.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID80873178]

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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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

Hazard Classes and CategoriesAcute Tox. 4 (40%)

Toxikologische Informationen

Hepatotoxicity · 1 Eintrag

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.

Adverse EffectsSafety Profile
Toxicity Summary · 1 Eintrag

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 · 6 Einträge

Drug Induced Liver Injury Rank (DILIrank 2.0)

Bosentan

vMost-DILI-concern

7

Box warning

DOI:10.1016/j.drudis.2016.02.015

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

Sicherheitsdaten

hs_code
29350090

Chemie und Industrie

Pharmakologische Informationen

ATC Code · 3 Einträge

C02KX01

C - Cardiovascular system

QC - Cardiovascular system

Protein BindingGreater than 98% to plasma proteins, mainly albumin.
Pharmacodynamics · 1 Eintrag

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 · 1 Eintrag

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>.

Biological Half-LifeTerminal elimination half-life is about 5 hours in healthy adult subjects.
Metabolism/Metabolites · 2 Einträge

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.

Verwendung und Herstellung

UsesUse (kg; approx.) in Germany (2009): >100

Anwendungen

VerwendenA mixed endothelin receptor antagonist. Used as a vasodilator. Antihypertensive.

Anbieter50 Anbieter

北京华美互利生物化工010-56205725 · [email protected]
天津始加生物医药科技有限公司15022261580 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
湖北金梭生物科技有限公司00123456789 · [email protected]

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