A-182086


SMILES CCCCCS(=O)(=O)N(CCC)CCN1C[C@@H]([C@H]([C@@H]1C2=CC(=C(C=C2)OC)F)C(=O)O)C3=CC4=C(C=C3)OCO4
InChIKey JVWVTPZZEHLARL-OFEZKSIWSA-N

Chemical properties

Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 14
Molecular weight (Da) 578.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ETA EDNRA Human Endothelin A pKi 9.7 9.7 9.7 Guide to Pharmacology
ETB EDNRB Human Endothelin A pKi 8.91 8.91 8.91 Guide to Pharmacology
ETB EDNRB Human Endothelin A pKi 8.91 8.91 8.91 ChEMBL
ETA EDNRA Human Endothelin A pKi 9.7 9.7 9.7 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ETB EDNRB Human Endothelin A pIC50 8.89 9.23 9.55 ChEMBL
ETA EDNRA Human Endothelin A pIC50 9.32 9.92 10.15 ChEMBL
ETA EDNRA Rat Endothelin A pIC50 9.28 9.82 10.3 ChEMBL
ETB EDNRB Pig Endothelin A pIC50 9.07 9.3 9.54 ChEMBL