CHEMBL539193


SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey IPMMBNAOLDMKAM-PYIJLGDTSA-N

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 14
Rotatable bonds 29
Molecular weight (Da) 1326.5

Drug properties

Molecular type Small molecule
Endogenous/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 7.85 7.85 7.85 ChEMBL
NK1 NK1R Human Tachykinin A pKi 10.11 10.11 10.11 ChEMBL
μ OPRM Rat Opioid A pKi 8.1 8.1 8.1 ChEMBL
δ OPRD Human Opioid A pKi 8.43 8.43 8.43 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Rat Tachykinin A pIC50 7.3 7.3 7.3 ChEMBL
δ OPRD Mouse Opioid A pIC50 7.89 7.89 7.89 ChEMBL
NK1 NK1R Human Tachykinin A pIC50 9.75 9.75 9.75 ChEMBL
μ OPRM Rat Opioid A pEC50 7.75 7.75 7.75 ChEMBL
μ OPRM Rat Opioid A pIC50 7.77 7.77 7.77 ChEMBL
δ OPRD Human Opioid A pEC50 8.1 8.1 8.1 ChEMBL
δ OPRD Human Opioid A pIC50 8.1 8.1 8.1 ChEMBL