CHEMBL592969


SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey CYKFSGXEZOAASR-KMWMRXANSA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 10
Rotatable bonds 16
Molecular weight (Da) 1210.4

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 8.15 8.15 8.15 ChEMBL
NK1 NK1R Human Tachykinin A pKi 9.6 9.6 9.6 ChEMBL
μ OPRM Rat Opioid A pKi 6.8 6.8 6.8 ChEMBL
δ OPRD Human Opioid A pKi 7.27 7.27 7.27 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Rat Tachykinin A pIC50 7.65 7.65 7.65 ChEMBL
δ OPRD Mouse Opioid A pIC50 7.72 7.72 7.72 ChEMBL
NK1 NK1R Human Tachykinin A pIC50 9.31 9.31 9.31 ChEMBL
μ OPRM Rat Opioid A pEC50 7.66 7.66 7.66 ChEMBL
μ OPRM Rat Opioid A pIC50 6.5 6.5 6.5 ChEMBL
δ OPRD Human Opioid A pEC50 7.88 7.88 7.89 ChEMBL
δ OPRD Human Opioid A pIC50 6.93 6.93 6.93 ChEMBL