Naldemedine (tosylate)

Naldemedine (S-297995) tosylate is an orally active μ-opioid receptor antagonist (PAMORA) [1]. Naldemedine tosylate shows potent binding affinities (Ki=0.34, 0.43, 0.94 nM, respectively) and antagonist activities (IC50=25.57, 7.09, 16.1 nM, respectively) for recombinant human μ-, δ-, and κ- opioid receptors[2]. Naldemedine can be used in opioid-induced constipation (OIC) research[2]. Naldemedine tosylate is predicted to bind to 3CLpro encoded by SARS-CoV2 genome[3].

Product Specifications

CAS Number

[1345728-04-2]

Product Name Alternative

S-297995 (tosylate)

UNSPSC

12352005

Hazard Statement

H302, H312, H332

Target

Opioid Receptor

Type

Reference compound

Related Pathways

GPCR/G Protein; Neuronal Signaling

Applications

Metabolism-protein/nucleotide metabolism

Field of Research

Metabolic Disease; Neurological Disease

Assay Protocol

https://www.medchemexpress.com/naldemedine-tosylate.html

Purity

92.16

Solubility

DMSO : 50 mg/mL (ultrasonic)

Smiles

O[C@@]1(CC(C(NC(C)(C2=NC(C3=CC=CC=C3)=NO2)C)=O)=C4O)[C@@]([C@@]4([H])OC5=C6O)(CC7)C5=C(C=C6)C[C@@]1([H])N7CC8CC8.CC9=CC=C(S(=O)(O)=O)C=C9

Molecular Formula

C39H42N4O9S

Molecular Weight

742.84

Precautions

H302, H312, H332

References & Citations

[1]Hannah A. Blair. Naldemedine: A Review in Opioid-Induced Constipation. Drugs. 2019 Jul;79 (11) :1241-1247.|[2]Toshiyuki Kanemasa, et al. Pharmacologic effects of naldemedine, a peripherally acting μ-opioid receptor antagonist, in in vitro and in vivo models of opioid-induced constipation. Neurogastroenterol Motil. 2019 May;31 (5) :e13563.|[3]Sugandh Kumar, et al. Identification of multipotent drugs for COVID-19 therapeutics with the evaluation of their SARS-CoV2 inhibitory activity. Comput Struct Biotechnol J. 2021;19:1998-2017.