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SML1265

Sigma-Aldrich

Bosentan hydrate

≥98% (HPLC)

Synonyme(s) :

4-(1,1-Dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2′-bipyrimidin]-4-yl]benzenesulfonamide monohydrate, 4-Tert-butyl-N- [6-(2-hydroxyethoxy)-5-(2-methoxy-phenoxy)-[2,2´]-bipyrimidin-4-yl]-benzenesulfonamide monohydrate, Ro-47-0203

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About This Item

Formule empirique (notation de Hill):
C27H29N5O6S · H2O
Numéro CAS:
157212-55-0
Poids moléculaire :
569.63
Numéro MDL:
MFCD09751188
Code UNSPSC :
12352200
ID de substance PubChem :
329825756
Nomenclature NACRES :
NA.77

Pureté

≥98% (HPLC)

Forme

powder

Couleur

white to beige

Solubilité

DMSO: 5 mg/mL, clear (warmed)

Température de stockage

2-8°C

Chaîne SMILES 

O=S(C1=CC=C(C(C)(C)C)C=C1)(NC2=NC(C3=NC=CC=N3)=NC(OCCO)=C2OC4=CC=CC=C4OC)=O.O

InChI

1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2

Clé InChI

SXTRWVVIEPWAKM-UHFFFAOYSA-N

Application

Bosentan hydrate has been used in cell viability assay. It has also been used as a positive control for calcium transient analysis.

Actions biochimiques/physiologiques

Bosentan is an endothelin receptor antagonist. Endothelin is a potent vasoconstrictor, making antagonists of clinical interest for the treatment of conditions associated with vasospasm, such as subarachnoid hemorrhage (SAH) and hypertension. Bosentan is a dual endothelin receptor antagonist effective in the treatment of pulmonary arterial hypertension (PAH), the first of the class to make it to market. Bosentan is an orally available, competitive antagonist of both the ETA and ETB receptor subtypes with a Ki of 4.7 nM for ETA and a Ki of 95 nM for ETB.
Bosentan is found to decrease deposition of collagen in the lungs, which has been observed in bleomycin-induced pulmonary fibrosis rat model.

Pictogrammes

Health hazard
GHS08

Mention d'avertissement

Warning

Mentions de danger

H361fd,H412

Classification des risques

Aquatic Chronic 3 - Repr. 2

Code de la classe de stockage

11 - Combustible Solids

Classe de danger pour l'eau (WGK)

WGK 2

Point d'éclair (°F)

Not applicable

Point d'éclair (°C)

Not applicable

Certificats d'analyse (COA)

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Consulter la Bibliothèque de documents

Molecular phenotyping combines molecular information, biological relevance, and patient data to improve productivity of early drug discovery.
Drawnel F M, et al.
Cell Chemical Biology, 24(5), 624-634 (2017)
Endothelin-1 receptor blockade as new possible therapeutic approach in multiple myeloma.
Russignan A, et al.
British Journal of Haematology, 178(5), 781-793 (2017)
BUILD-1: a randomized placebo-controlled trial of bosentan in idiopathic pulmonary fibrosis.
King Jr T E, et al.
American Journal of Respiratory and Critical Care Medicine, 177(1), 75-81 (2008)
Xiaomin Liang et al.
Drug metabolism and disposition: the biological fate of chemicals, 48(12), 1283-1292 (2020-10-11)
It is well documented that human hepatic clearance based on in vitro metabolism or transporter assays systematically resulted in underprediction; therefore, large empirical scalars are often needed in either static or physiologically based pharmacokinetic (PBPK) models to accurately predict human
Fuhua Yang et al.
Toxicological sciences : an official journal of the Society of Toxicology, 170(1), 95-108 (2019-04-16)
The bile salt export pump (BSEP, ABCB11) mediates bile acid efflux from hepatocytes into bile. Although the inhibition of BSEP has been implicated as an important mechanism of drug-induced liver injury (DILI), liver injury caused by BSEP-inhibiting drugs is rarely
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