CHEMBL555504


SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=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 WMTKHCQGJKXVST-PYIJLGDTSA-N

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 14
Rotatable bonds 28
Molecular weight (Da) 1326.5

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 8.82 8.82 8.82 ChEMBL
μ OPRM Rat Opioid A pKi 6.58 6.58 6.58 ChEMBL
δ OPRD Human Opioid A pKi 7.23 7.23 7.23 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Rat Tachykinin A pIC50 8.35 8.35 8.35 ChEMBL
δ OPRD Mouse Opioid A pIC50 6.96 6.96 6.96 ChEMBL
μ OPRM Rat Opioid A pEC50 6.75 6.75 6.76 ChEMBL
μ OPRM Rat Opioid A pIC50 6.12 6.12 6.12 ChEMBL
δ OPRD Human Opioid A pEC50 7.28 7.29 7.29 ChEMBL
δ OPRD Human Opioid A pIC50 6.91 6.91 6.91 ChEMBL