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Ensitrelvir fumarate SARS-CoV inhibitor

Name: Ensitrelvir fumarate
Brand: Selleck Chemicals
SKU: E1131
Availability: InStock
Rating: 5 (1 reviews)

Cat.No.E1131

S-217622 (Ensitrelvir fumarate) is the first orally active non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor with IC50 of 13 nM.

Chemical Structure

Molecular Weight: 647.95

Jump to Mechanism of Action Solubility Chemical Information, Storage & Stability Specificity

Quality Control

Batch: E113101 DMSO]50 mg/mL]false]Water]Insoluble]false]Ethanol]Insoluble]false Purity: 99.7%

99.7

Related Targets	Bacterial Antibiotics Anti-infection Fungal Antiviral COVID-19 Parasite Reverse Transcriptase HIV HCV Protease HIV Protease Influenza Virus β-lactamase Integrase HBV CMV Neuraminidase HCV HSV RSV Enterovirus Thioredoxin Reductase 3C-Like Protease Ribosomal Peptidyl Transferase HPV
Related Products	Molnupiravir (EIDD-2801) Nirmatrelvir (PF-07321332) EIDD-1931 (NHC)

Chemical Information, Storage & Stability

Molecular Weight	647.95	Formula	C₂₂H₁₇ClF₃N₉O₂.C₄H₄O₄	Storage (From the date of receipt)	3 years -20°C powder
CAS No.	2757470-18-9	--		Storage of Stock Solutions	1 year-80°Cin solvent 1 month-20°Cin solvent
Synonyms	S-217622 fumarate			Smiles	C[N]1C=NC(=N1)CN2C(=O)NC(=NC3=CC4=C[N](C)N=C4C=C3Cl)N(CC5=C(F)C=C(F)C(=C5)F)C2=O.OC(=O)\C=C\C(O)=O

Solubility

In vitro
Batch:

DMSO : 50 mg/mL ( (77.16 mM) Moisture-absorbing DMSO reduces solubility. Please use fresh DMSO.)

Water : Insoluble

Ethanol : Insoluble

Molarity Calculator

Mass	Concentration	Volume	Molecular Weight
=	×	×

Dilution Calculator Molecular Weight Calculator

In vivo Batch:
Homogeneous suspension	CMC-NA	≥5mg/ml	Taking the 1 mL working solution as an example, add 5 mg of this product to 1 ml of CMC-Na solution, mix evenly to obtain a homogeneous suspension with a final concentration of 5 mg/ml.
	5%DMSO 1 40%PEG300 2 5%Tween80 3 50%ddH2O Validated by Selleck labs. Should you need adjustments to this formulation, contact our sales team for custom testing.	2.500mg/ml (3.86mM)
	5% DMSO 1 95% Corn oil Validated by Selleck labs. Should you need adjustments to this formulation, contact our sales team for custom testing.	0.830mg/ml (1.28mM)

In vivo Formulation Calculator (Clear solution)

Step 1: Enter information below (Recommended: An additional animal making an allowance for loss during the experiment)

Dosage: mg/kg Average weight of animals: g Dosing volume per animal:μL Number of animals:

Step 2: Enter the in vivo formulation (This is only the calculator, not formulation. Please contact us first if there is no in vivo formulation at the solubility Section.)

% DMSO + % + % Tween 80 + % ddH₂O

%DMSO+ %

Calculation results:

Working concentration: mg/ml;

Method for preparing DMSO master liquid: mg drug pre-dissolved in μL DMSO ( Master liquid concentration mg/mL, Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug. )

Method for preparing in vivo formulation: Take μL DMSO master liquid, next addμL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH₂O, mix and clarify.

Method for preparing in vivo formulation: Take μL DMSO master liquid, next add μL Corn oil, mix and clarify.

Note: 1. Please make sure the liquid is clear before adding the next solvent.
2. Be sure to add the solvent(s) in order. You must ensure that the solution obtained, in the previous addition, is a clear solution before proceeding to add the next solvent. Physical methods such
as vortex, ultrasound or hot water bath can be used to aid dissolving.

Mechanism of Action

Targets/IC₅₀/Ki	SARS-CoV-2 3CL protease ^[1] 13 nM
References	https://pubmed.ncbi.nlm.nih.gov/34933044/

Clinical Trial Information

(data from https://clinicaltrials.gov, updated on 2024-05-22)

NCT Number	Recruitment	Conditions	Sponsor/Collaborators	Start Date	Phases
NCT05897541	Recruiting	SARS-CoV-2 Infection	Shionogi\|Shionogi Inc.	June 9 2023	Phase 3
NCT05409911	Completed	Hepatic Impairment	Shionogi\|Shionogi Inc.	September 13 2022	Phase 1
NCT05363215	Completed	Renal Impairment	Shionogi\|Shionogi Inc.	August 10 2022	Phase 1

Tech Support

Handling Instructions

Tel: +1-832-582-8158 Ext:3

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