naldemedine [5541]



naldemedine


SMILES CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1
InChIKey AXQACEQYCPKDMV-RZAWKFBISA-N

Chemical Properties

Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 6
Log P 3.480
Molecular weight (Da) 570.2
Stereochemistry info partial

Database connections

Model (Boltz2) κ μ δ

Bioactivities

Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database
Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database

naldemedine


Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Distribution across phases (no. indications)

Phase I 0
Phase II 0
Phase III 3
Phase IV 6

Database connections

Model (Boltz2) κ μ δ

Sankey plot

Drug Information

Target Disease
Gene Protein Receptor family Ligand type Class Name Phase ICD11 ATC Association score