Bosentan monohydrateProduct ingredient for Bosentan
- Name
- Bosentan monohydrate
- Drug Entry
- Bosentan
Bosentan is a dual endothelin receptor antagonist marketed under the trade name Tracleer by Actelion Pharmaceuticals. Bosentan is used to treat pulmonary hypertension by blocking the action of endothelin molecules that would otherwise promote narrowing of the blood vessels and lead to high blood pressure.
- Accession Number
- DBSALT001842
- Structure
Structure for Bosentan monohydrate (DBSALT001842)
- Synonyms
- Bosentan hydrate
- UNII
- Q326023R30
- CAS Number
- 157212-55-0
- Weight
- Average: 569.63
Monoisotopic: 569.194419532 - Chemical Formula
- C27H31N5O7S
- InChI Key
- SXTRWVVIEPWAKM-UHFFFAOYSA-N
- InChI
- 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
- IUPAC Name
- 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidine]-4-yl]benzene-1-sulfonamide hydrate
- SMILES
- O.COC1=C(OC2=C(OCCO)N=C(N=C2NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)C2=NC=CC=N2)C=CC=C1
- External Links
- Predicted Properties
Property Value Source Water Solubility 0.00904 mg/mL ALOGPS logP 4.18 ALOGPS logP 4.94 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 5.8 Chemaxon pKa (Strongest Basic) -0.43 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 145.65 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 166.66 m3·mol-1 Chemaxon Polarizability 56.49 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon