CHEMBL556537


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](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[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 ACFPRWCERXMNGY-SVJKDRGJSA-N

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 14
Rotatable bonds 33
Molecular weight (Da) 1437.6

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 7.47 7.47 7.47 ChEMBL
NK1 NK1R Human Tachykinin A pKi 10.28 10.28 10.28 ChEMBL
μ OPRM Rat Opioid A pKi 7.52 7.52 7.52 ChEMBL
δ OPRD Human Opioid A pKi 9.11 9.11 9.11 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Rat Tachykinin A pIC50 7.02 7.02 7.02 ChEMBL
δ OPRD Mouse Opioid A pIC50 7.77 7.77 7.77 ChEMBL
NK1 NK1R Human Tachykinin A pIC50 9.93 9.93 9.93 ChEMBL
μ OPRM Rat Opioid A pEC50 8.21 8.21 8.21 ChEMBL
μ OPRM Rat Opioid A pIC50 7.22 7.22 7.22 ChEMBL
δ OPRD Human Opioid A pEC50 7.55 7.55 7.56 ChEMBL
δ OPRD Human Opioid A pIC50 8.83 8.83 8.83 ChEMBL