916072-89-4
Chemical Structure
Naldemedine
Synonym(s): S-297995
- CAS No.: 916072-89-4
- Formula:C32H34N4O6
- Molecular Weight:570.64
IUPAC Name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl)-2,3,4,4a,5,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
InChIKey: AXQACEQYCPKDMV-RZAWKFBISA-N
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
Biological Activity: Naldemedine (S-297995) is an orally active μ-opioid receptor antagonist (PAMORA)[1]. Naldemedine 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 is predicted to bind to 3CLpro encoded by SARS-CoV2 genome[3].
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Naldemedine | Naldemedine (S-297995) is an orally active μ-opioid receptor antagonist (PAMORA). Naldemedine 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. Naldemedine can be used in opioid-induced constipation (OIC) research. Naldemedine is predicted to bind to 3CLpro encoded by SARS-CoV2 genome. | |||||||||||||||||||||
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References
- [1]. Hannah A. Blair. Naldemedine: A Review in Opioid-Induced Constipation. Drugs. 2019 Jul;79(11):1241-1247. [Content Brief]
- [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. [Content Brief]
- [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. [Content Brief]
