naldemedine

Ligand id: 9150

Name: naldemedine

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 141.18
Molecular weight 570.25
XLogP 3.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Bioactivity Comments
In in vivo models, naldemedine antagonises both the emetic effect and constipation effect at 0.03 mg/kg (po) [1].
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
δ receptor Hs Antagonist Antagonist 9.0 pKi - 1
pKi 9.0 (Ki 9.1x10-10 M) [1]
μ receptor Hs Antagonist Antagonist 8.9 pKi - 1
pKi 8.9 (Ki 1.13x10-9 M) [1]