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 |
Endogenous/Surrogate | Surrogate |
Approved drug | Yes |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
A2A | AA2AR | Human | Adenosine | A | pKi | 7.87 | 7.87 | 7.87 | ChEMBL |
A1 | AA1R | Human | Adenosine | A | pKi | 7.34 | 7.34 | 7.34 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |