eluxadoline
SMILES | COc1ccc(cc1C(=O)O)CN([C@H](c1ncc([nH]1)c1ccccc1)C)C(=O)[C@H](Cc1c(C)cc(cc1C)C(=O)N)N |
InChIKey | QFNHIDANIVGXPE-FNZWTVRRSA-N |
Chemical properties
Hydrogen bond acceptors | 6 |
Hydrogen bond donors | 4 |
Rotatable bonds | 11 |
Molecular weight (Da) | 569.3 |
Drug properties
Molecular type | Small molecule |
Physiological/Surrogate | Surrogate |
Approved drug | Yes |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
μ | OPRM | Human | Opioid | A | pKi | 8.77 | 8.77 | 8.77 | Guide to Pharmacology |
μ | OPRM | Rat | Opioid | A | pKi | 9.05 | 9.05 | 9.05 | Guide to Pharmacology |
μ | OPRM | Rat | Opioid | A | pKi | 9.05 | 9.05 | 9.05 | ChEMBL |
δ | OPRD | Human | Opioid | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
κ | OPRK | Human | Opioid | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
μ | OPRM | Human | Opioid | A | pKi | 8.06 | 8.06 | 8.06 | Drug Central |
δ | OPRD | Rat | Opioid | A | pKi | 8.05 | 8.05 | 8.05 | Drug Central |
μ | OPRM | Rat | Opioid | A | pKi | 8.04 | 8.04 | 8.04 | Drug Central |
κ | OPRK | Guinea pig | Opioid | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
δ | OPRD | Rat | Opioid | A | pKi | 8.89 | 8.89 | 8.89 | Guide to Pharmacology |
κ | OPRK | Guinea pig | Opioid | A | pKi | 7.26 | 7.26 | 7.26 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
μ | OPRM | Human | Opioid | A | pEC50 | 9.0 | 9.0 | 9.0 | ChEMBL |
κ | OPRK | Guinea pig | Opioid | A | pEC50 | 5.8 | 5.8 | 5.8 | ChEMBL |