retosiban


SMILES CC[C@@H]([C@@H]1C(=O)N[C@@H](C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(n1)C)C1Cc2c(C1)cccc2)C
InChIKey PLVGDGRBPMVYPB-FDUHJNRSSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Molecular weight (Da) 494.3

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 6TPK

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
ETA EDNRA Human Endothelin A pIC50 6.1 6.1 6.1 ChEMBL
ETB EDNRB Human Endothelin A pIC50 4.77 4.77 4.77 ChEMBL