CHEMBL611925


SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey ATLZVWRXMUZKNV-KMWMRXANSA-N

Chemical properties

Hydrogen bond acceptors 12
Hydrogen bond donors 10
Rotatable bonds 18
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 7.35 7.35 7.35 ChEMBL
NK1 NK1R Human Tachykinin A pKi 9.28 9.28 9.28 ChEMBL
μ OPRM Rat Opioid A pKi 7.28 7.28 7.28 ChEMBL
δ OPRD Human Opioid A pKi 8.11 8.11 8.11 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NK1 NK1R Rat Tachykinin A pIC50 6.86 6.86 6.86 ChEMBL
δ OPRD Mouse Opioid A pIC50 8.08 8.08 8.08 ChEMBL
NK1 NK1R Human Tachykinin A pIC50 9.0 9.0 9.0 ChEMBL
μ OPRM Rat Opioid A pEC50 6.77 6.77 6.77 ChEMBL
μ OPRM Rat Opioid A pIC50 6.94 6.94 6.94 ChEMBL
δ OPRD Human Opioid A pEC50 7.01 7.01 7.01 ChEMBL
δ OPRD Human Opioid A pIC50 7.81 7.81 7.81 ChEMBL