macitentan


SMILES CCCNS(=O)(=O)Nc1ncnc(c1c1ccc(cc1)Br)OCCOc1ncc(cn1)Br
InChIKey JGCMEBMXRHSZKX-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 11
Molecular weight (Da) 586.0

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 8XVJ

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ETB EDNRB Human Endothelin A pIC50 6.01 6.28 6.41 ChEMBL
ETA EDNRA Human Endothelin A pIC50 8.47 9.02 9.3 ChEMBL
ETA EDNRA Human Endothelin A pIC50 8.03 8.03 8.03 Drug Central
ETA EDNRA Human Endothelin A pIC50 9.3 9.3 9.3 Guide to Pharmacology
ETB EDNRB Human Endothelin A pIC50 8.19 8.19 8.19 Drug Central
ETB EDNRB Human Endothelin A pIC50 6.41 6.41 6.41 Guide to Pharmacology