1345728-04-2

1345728-04-2 structure

Name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide,4-methylbenzenesulfonic acid
Chemical Name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide,4-methylbenzenesulfonic acid
CAS Number: 1345728-04-2
Molecular Formula: C₃₉H₄₂N₄O₉S
Molecular Weight: 742.83700
Catalog: Signaling Pathways GPCR/G Protein Opioid Receptor
Create Date: 2016-02-24 23:05:22
Modify Date: 2025-09-18 18:23:17
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].

Name	(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide,4-methylbenzenesulfonic acid
Synonyms	Naldemedine tosylate 17-(Cyclopropylmethyl)-6,7-didehydro-4,5a-epoxy-3,6,14-trihydroxy-N-(2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl)morphinan-7-carboxamide 4-methylbenzenesulfonic acid Naldemedine tosylate (USAN) Morphinan-7-carboxamide,17-(cyclopropylmethyl)-6,7-didehydro-4,5-epoxy-3,6,14-trihydroxy-N-(1-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl)-,(5alpha)-,4-methylbenzenesulfonate (1:1) UNII-V1N8F1RVVO

Description	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].
Related Catalog	Signaling Pathways >> GPCR/G Protein >> Opioid Receptor Research Areas >> Metabolic Disease Signaling Pathways >> Neuronal Signaling >> Opioid Receptor Research Areas >> Neurological Disease
In Vivo	Naldemedine tosylate (oral gavage; 0.03-10 mg/kg; once) represses the opioid-induced inhibition of small intestinal transit in rats by subcutaneous morphine and oxycodone[2]. Animal Model: 6-week-old Wistar and SD male rats[2] Dosage: 0.03-10 mg/kg Administration: Oral gavage; 0.03-10 mg/kg; once Result: Repressed the subcutaneous morphine-induced inhibition of small intestinal transit in rats with an ED50 of 0.03 mg/kg, and the oxycodone-induced inhibition model with an ED50 of 0.02 mg/kg.
References	[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.

Molecular Formula	C₃₉H₄₂N₄O₉S
Molecular Weight	742.83700
Exact Mass	742.26700
PSA	207.42000
LogP	6.58050

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