bosentan [1454]



bosentan


SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey GJPICJJJRGTNOD-UHFFFAOYSA-N

Chemical Properties

Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 10
Log P 4.204
Molecular weight (Da) 551.2
Stereochemistry info unspecified

Database connections

Structure pdb 5XPR
Model (Boltz2) ETA ETB

Bioactivities

Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database
Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database

bosentan


Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Distribution across phases (no. indications)

Phase I 8
Phase II 10
Phase III 15
Phase IV 4

Database connections

Structure pdb 5XPR
Model (Boltz2) ETA ETB

Sankey plot

Drug Information

Target Disease
Gene Protein Receptor family Ligand type Class Name Phase ICD11 ATC Association score