methylnaltrexone
SMILES | O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N+](CC3)(C)CC2CC2)ccc1O)O |
InChIKey | JVLBPIPGETUEET-GAAHOAFPSA-O |
Chemical properties
Hydrogen bond acceptors | 4 |
Hydrogen bond donors | 2 |
Rotatable bonds | 2 |
Molecular weight (Da) | 356.2 |
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 |
κ | OPRK | Guinea pig | Opioid | A | pKi | 7.7 | 7.7 | 7.7 | ChEMBL |
δ | OPRD | Human | Opioid | A | pKi | 5.46 | 5.91 | 6.3 | ChEMBL |
κ | OPRK | Human | Opioid | A | pKi | 7.49 | 7.84 | 8.2 | ChEMBL |
μ | OPRM | Human | Opioid | A | pKi | 8.1 | 8.28 | 8.7 | ChEMBL |
κ | OPRK | Human | Opioid | A | pKi | 8.18 | 8.18 | 8.18 | Drug Central |
δ | OPRD | Human | Opioid | A | pKi | 8.22 | 8.22 | 8.22 | Drug Central |
δ | OPRD | Human | Opioid | A | pKi | 6.05 | 6.05 | 6.05 | Guide to Pharmacology |
κ | OPRK | Human | Opioid | A | pKi | 8.2 | 8.2 | 8.2 | Guide to Pharmacology |
μ | OPRM | Human | Opioid | A | pKi | 8.12 | 8.12 | 8.12 | Drug Central |
μ | OPRM | Human | Opioid | A | pKi | 8.7 | 8.7 | 8.7 | Guide to Pharmacology |
κ | OPRK | Guinea pig | Opioid | A | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
κ | OPRK | Human | Opioid | A | pEC50 | 8.05 | 8.05 | 8.05 | ChEMBL |
μ | OPRM | Human | Opioid | A | pIC50 | 6.77 | 6.77 | 6.77 | ChEMBL |