compound 16 [PMID: 31498617]


SMILES COc1ccccc1S(=O)(=O)Nc1ccc(cc1Oc1ccc2c(c1)ccnc2N)C
InChIKey BWEJNHRMGZUMNU-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Molecular weight (Da) 435.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 8HJ5 8DWH

Sankey plot

Compound is not listed as a drug.

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
δ OPRD Human Opioid A pKi 5.61 5.61 5.61 Guide to Pharmacology
κ OPRK Human Opioid A pKi 4.92 4.92 4.92 Guide to Pharmacology
μ OPRM Human Opioid A pKi 5.43 5.43 5.43 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MRGPRX1 MRGX1 Human A orphans A pEC50 7.3 7.3 7.3 Guide to Pharmacology
MRGPRX1 MRGX1 Human A orphans A pEC50 7.3 7.3 7.3 ChEMBL