CHEMBL1214026


SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)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 DKZNWZVQLFXZER-YRMIJQASSA-N

Chemical properties

Hydrogen bond acceptors 14
Hydrogen bond donors 11
Rotatable bonds 21
Molecular weight (Da) 1476.6

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
δ OPRD Human Opioid A pKi 6.82 6.82 6.82 ChEMBL
NK1 NK1R Human Tachykinin A pKi 7.23 7.23 7.23 ChEMBL
NK2 NK2R Rat Tachykinin A pKi 6.8 6.8 6.8 ChEMBL
μ OPRM Rat Opioid A pKi 5.7 5.7 5.7 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
δ OPRD Human Opioid A pIC50 6.5 6.5 6.5 ChEMBL
δ OPRD Human Opioid A pEC50 6.27 6.28 6.28 ChEMBL
NK1 NK1R Human Tachykinin A pIC50 6.87 6.87 6.87 ChEMBL
NK2 NK2R Rat Tachykinin A pIC50 6.18 6.18 6.18 ChEMBL
δ OPRD Mouse Opioid A pIC50 6.6 6.6 6.6 ChEMBL
μ OPRM Rat Opioid A pEC50 5.54 5.61 5.67 ChEMBL
μ OPRM Rat Opioid A pIC50 5.43 5.43 5.43 ChEMBL