MRS4458


SMILES NCCCNC(=O)c1ccc(s1)c1cc(cc(c1)n1nnc(c1)c1ccc(cc1)C(F)(F)F)C(=O)O
InChIKey VYXSDIPOJBFWHQ-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Molecular weight (Da) 515.1

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 5.49 5.76 6.03 ChEMBL
5-HT1D 5HT1D Human 5-Hydroxytryptamine A pKi 5.36 5.36 5.36 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
P2Y14 P2Y14 Human P2Y A pIC50 6.77 6.77 6.77 Guide to Pharmacology
P2Y14 P2Y14 Human P2Y A pIC50 6.77 6.77 6.77 ChEMBL
P2Y14 P2Y14 Mouse P2Y A pIC50 6.42 6.42 6.42 ChEMBL