CHEMBL611926


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-RBYRPSCESA-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 7.52 7.52 7.52 ChEMBL
NK1 NK1R Human Tachykinin A pKi 10.0 10.0 10.0 ChEMBL
μ OPRM Rat Opioid A pKi 7.1 7.1 7.1 ChEMBL
δ OPRD Human Opioid A pKi 8.89 8.89 8.89 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 7.07 7.07 7.07 ChEMBL
NK1 NK1R Human Tachykinin A pIC50 9.73 9.73 9.73 ChEMBL
μ OPRM Rat Opioid A pEC50 7.44 7.44 7.44 ChEMBL
μ OPRM Rat Opioid A pIC50 6.78 6.78 6.78 ChEMBL
δ OPRD Human Opioid A pEC50 10.7 10.73 10.76 ChEMBL
δ OPRD Human Opioid A pIC50 8.57 8.57 8.57 ChEMBL