Bosentan

HCID 104865CAS 147536-97-8

기본 정보

표준 SMILES
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey
GJPICJJJRGTNOD-UHFFFAOYSA-N
분자식
C27H29N5O6S
평균 분자량
551.6 g/mol
단동위원소 질량
551.18385465

개요

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.

이름 및 식별자

우선 이름
Bosentan
IUPAC
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
영어명
Bosentan
분자식
C27H29N5O6S
분자량
551.61

이름 및 동의어

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
이름 더 보기
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

데이터베이스 식별자

CAS
147536-97-8
PubChem CID
104865
DTXSID
DTXSID7046627
ChEMBL
CHEMBL957
ChEBI
CHEBI:51450
UNII
XUL93R30K2
EC Number
643-099-1
Nikkaji
J594.472D

물성

구조 계산 물성

XLogP
3.8
극성 표면적
154 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
11
회전 가능 결합 수
11
무거운 원자 수
39

실험 및 물리화학적 성질

Drugs · 3건

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals

Pharmaceuticals -> Antihypertensives

LogP · 2건

3.7

1.99

Solubility · 2건

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 · 4건

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]

물리화학적 성질

녹는점
107 · 107-110°C
끓는 점
742.3 · 742.3±70.0 °C(Predicted)
밀도
1.325 · 1.325±0.06 g/cm3(Predicted)
저장 조건
-20 °C · -20°C Freezer
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
고체

화학적 성질

Pale Yellow to Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (40%)

독성 정보

Hepatotoxicity · 1건

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 · 1건

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 · 6건

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

안전 데이터

HS 번호
29350090

화학 및 산업

약리 정보

ATC Code · 3건

C02KX01

C - Cardiovascular system

QC - Cardiovascular system

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

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 · 1건

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 · 2건

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.

용도 및 제조

UsesUse (kg; approx.) in Germany (2009): >100
응용 분야 · 2건

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

일반 설명Bosentan, N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]-4-tertbutyl-benzenesulfonamide (Tracleer, Bozentan), was thefirst endothelin receptor antagonist marketed in the UnitedStates. Bosentan works by competitively blocking the endothelinreceptor subtypes ETA and ETB. In binding to thereceptors, it blocks the effects of endothelin, which includeconstriction of the vascular smooth muscle, which leads tonarrowing of the blood vessels and hypertension. Althoughit is not selective for the ETA receptors, it does have a higheraffinity for that subtype over ETB. However, the clinical significanceof selectivity over preferential receptor bindinghas not been demonstrated. Bosentan is an inducer ofCYP2C9 and CYP3A4, and patients using bosentan must bemonitored for liver toxicity.

공급사50 곳

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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