CHEMBL438389
SMILES | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
InChIKey | LWOMHJBSXPGKKS-REAJPLCASA-N |
Chemical properties
Hydrogen bond acceptors | 9 |
Hydrogen bond donors | 9 |
Rotatable bonds | 22 |
Molecular weight (Da) | 1077.5 |
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 |
NK1 | NK1R | Rat | Tachykinin | A | pKi | 7.48 | 7.48 | 7.48 | ChEMBL |
μ | OPRM | Rat | Opioid | A | pKi | 8.02 | 8.02 | 8.02 | ChEMBL |
NK1 | NK1R | Human | Tachykinin | A | pKi | 9.21 | 9.21 | 9.22 | ChEMBL |
δ | OPRD | Human | Opioid | A | pKi | 7.14 | 7.14 | 7.14 | ChEMBL |
μ | OPRM | Human | Opioid | A | pKi | 8.02 | 8.02 | 8.02 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
δ | OPRD | Mouse | Opioid | A | pIC50 | 7.35 | 7.35 | 7.35 | ChEMBL |
μ | OPRM | Rat | Opioid | A | pEC50 | 7.24 | 7.24 | 7.24 | ChEMBL |
δ | OPRD | Human | Opioid | A | pEC50 | 7.1 | 7.12 | 7.14 | ChEMBL |
δ | OPRD | Human | Opioid | A | pIC50 | 6.8 | 6.8 | 6.8 | ChEMBL |
μ | OPRM | Human | Opioid | A | pIC50 | 7.7 | 7.7 | 7.7 | ChEMBL |