Deuremidevir HBr | CAS#2779498-79-0 | SARS-CoV-2 inhibitor

MedKoo Cat#: 556084 | Name: Deuremidevir HBr

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Deuremidevir, also known as VV116, JT001, and mindeudesivir, is a chemically-modified version of the antiviral remdesivir with oral bioavailability and potent activity against SARS-CoV-2. Deuremidevir is a deuterated, tri-isobutyrate ester prodrug of the RDV parent nucleoside, and is rapidly metabolized into the parent nucleoside (116-N1) in the body. 116-N1 is intracellularly converted to the nucleoside triphosphate active form, which would interfere with the function of RNA-dependent RNA polymerase of SARS-CoV-2, thus exerting antiviral effects. Deuremidevir showed potent activity against a panel of SARS-CoV-2 variants (alpha, beta, delta, and omicron) and excellent therapeutic efficacy in the mice model. Note: the non-labeled analog is called GS621763 (Cat#465727).

Chemical Structure

Deuremidevir HBr

CAS#2779498-79-0 (HBr)

Theoretical Analysis

MedKoo Cat#: 556084

Name: Deuremidevir HBr

CAS#: 2779498-79-0 (HBr)

Chemical Formula: C24H31DBrN5O7

Exact Mass: 0.0000

Molecular Weight: 583.46

Elemental Analysis: C, 49.41; H, 5.70; Br, 13.69; N, 12.00; O, 19.19

Price and Availability

Size	Price	Availability
5mg	USD 550.00	Ready to Ship
100mg	USD 750.00	Ready to Ship
200mg	USD 1,350.00	Ready to Ship
500mg	USD 2,950.00	Ready to Ship
1g	USD 4,250.00	Ready to Ship
2g	USD 6,250.00	Ready to Ship

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Related CAS #

2647442-13-3 (non-label) 2647442-33-7 (free base) 2779498-79-0 (HBr)

Synonym

VV116; VV 116; VV-116; JT001; JT-001; JT 001; Deuremidevir; Deuremidevir HBr; Deuremidevir hydrobromide; mindeudesivir; GS621763; GS-621763; GS 621763

IUPAC/Chemical Name

(2R,3R,4R,5R)-2-(4-amino-5-deuteropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-((isobutyryloxy)methyl)tetrahydrofuran-3,4-diyl bis(2-methylpropanoate) hydrobromide

InChi Key

HVRWXEFYGBTUNI-FTPFRNFUSA-N

InChi Code

InChI=1S/C24H31N5O7.BrH/c1-12(2)21(30)33-9-16-18(34-22(31)13(3)4)19(35-23(32)14(5)6)24(10-25,36-16)17-8-7-15-20(26)27-11-28-29(15)17;/h7-8,11-14,16,18-19H,9H2,1-6H3,(H2,26,27,28);1H/t16-,18-,19-,24+;/m1./s1/i7D;

SMILES Code

O=C(OC[C@@H]1[C@@H](OC(C(C)C)=O)[C@@H](OC(C(C)C)=O)[C@](C#N)(C2=CC([2H])=C3C(N)=NC=NN32)O1)C(C)C.[H]Br

Appearance

Solid powder

Purity

>98% (or refer to the Certificate of Analysis)

Shipping Condition

Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition

Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility

To be determined

Shelf Life

>2 years if stored properly

Drug Formulation

To be determined

Stock Solution Storage

0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code

2934.99.9001

More Info

Chemically speaking, the drug is a deuterated tri-isobutyrate of GS-441524, the active metabolite of remdesivir. It was first described in a November 2020 preprint by a team including members of Wuhan Institute of Virology and Vigonvita. Deuremidevir hydrobromide tablets and simnotrelvir tablets/ritonavir tablets (co-packaged) were approved by the Chinese National Medical Products Administration for the treatment of mild to moderate COVID-19 in January 2023

Product Data

Product Data

Certificate of Analysis

View CoA: current batch, Lot#T24D03P26

QC Data

View QC data: current batch, Lot#T24D03P26

Safety Data Sheet (SDS)

View Safety Data Sheet (SDS)

Instruction

View handling instruction

Biological target:

Deuremidevir HBr retains the antiviral activity of Remdesivir against COVID-19, and is the first domestically produced deuterium targeting the COVID-19.

In vitro activity:

To be determined

In vivo activity:

Deuremidevir HBr and simnotrelvir/ritonavir tablets were approved by the Chinese National Medical Products Administration in January 2023 for treating mild to moderate COVID-19. Deuremidevir is an oral nucleoside analog inhibiting virus replication via RNA-dependent RNA polymerase. Previous clinical trials revealed that both deuremidevir and simnotrelvir-ritonavir were effective and well tolerated in the treatment of COVID-19. Reference: ACS Pharmacol Transl Sci. 2023 Aug 4;6(9):1306-1309. https://pubmed.ncbi.nlm.nih.gov/37705591/

	Solvent	mg/mL	mM
Solubility
	DMSO	250.0	428.49

Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 583.46 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

Formulation protocol:

1. Cao Q, Ding Y, Xu Y, Li M, Zheng R, Cao Z, Wang W, Bi Y, Ning G, Xu Y, Zhao R. Small-molecule anti-COVID-19 drugs and a focus on China's homegrown mindeudesivir (VV116). Front Med. 2023 Dec;17(6):1068-1079. doi: 10.1007/s11684-023-1037-3. Epub 2024 Jan 2. PMID: 38165534. 2. Zhu KW. Deuremidevir and Simnotrelvir-Ritonavir for the Treatment of COVID-19. ACS Pharmacol Transl Sci. 2023 Aug 4;6(9):1306-1309. doi: 10.1021/acsptsci.3c00134. PMID: 37705591; PMCID: PMC10496140.

In vitro protocol:

To be determined

In vivo protocol:

1: Yang Z, Xu Y, Zheng R, Ye L, Lv G, Cao Z, Han R, Li M, Zhu Y, Cao Q, Ding Y, Wang J, Tan Y, Liu F, Wei D, Tan W, Jiang W, Sun J, Sun S, Shao J, Deng Y, Gao W, Wang W, Zhao R, Qiu L, Chen E, Zhang X, Wang S, Ning G, Xu Y, Bi Y. COVID-19 Rebound After VV116 vs Nirmatrelvir-Ritonavir Treatment: A Randomized Clinical Trial. JAMA Netw Open. 2024 Mar 4;7(3):e241765. doi: 10.1001/jamanetworkopen.2024.1765. PMID: 38477921; PMCID: PMC10938176. 2: Granwehr BP. In mild to moderate COVID-19, VV116 safely reduced time to sustained clinical symptom resolution. Ann Intern Med. 2024 Mar;177(3):JC35. doi: 10.7326/J24-0006. Epub 2024 Mar 5. PMID: 38437701. 3: Jiang M, Gao Y, Hu Z. Pharmacological innovation and clinical value of VV116. Lancet Infect Dis. 2024 Feb 7:S1473-3099(24)00009-4. doi: 10.1016/S1473-3099(24)00009-4. Epub ahead of print. PMID: 38340737. 4: Zheng B, Zhao Q, Yang W, Feng P, Xin C, Ying Y, Yang B, Han B, Zhu J, Zhang M, Li G. Small-molecule antiviral treatments for COVID-19: A systematic review and network meta-analysis. Int J Antimicrob Agents. 2024 Mar;63(3):107096. doi: 10.1016/j.ijantimicag.2024.107096. Epub 2024 Jan 18. PMID: 38244811. 5: Cao Q, Ding Y, Xu Y, Li M, Zheng R, Cao Z, Wang W, Bi Y, Ning G, Xu Y, Zhao R. Small-molecule anti-COVID-19 drugs and a focus on China's homegrown mindeudesivir (VV116). Front Med. 2023 Dec;17(6):1068-1079. doi: 10.1007/s11684-023-1037-3. Epub 2024 Jan 2. PMID: 38165534. 6: Liu W, Zhang M, Hu C, Song H, Mei Y, Liu Y, Zhang Q. Remdesivir Derivative VV116 Is a Potential Broad-Spectrum Inhibitor of Both Human and Animal Coronaviruses. Viruses. 2023 Nov 23;15(12):2295. doi: 10.3390/v15122295. PMID: 38140536; PMCID: PMC10748125. 7: Fan X, Dai X, Ling Y, Wu L, Tang L, Peng C, Huang C, Liu H, Lu H, Shen X, Zhang W, Wang F, Li G, Li M, Huang Y, Zhang H, Li M, Ren F, Li Y, Liu C, Zhou Z, Sun W, Yi Y, Zhou D, Gao H, Pan Q, Liu H, Zhao J, Ding Z, Ma Y, Li W, Wang Q, Wang X, Bai Y, Jiang X, Ma J, Xie B, Zhang K, Li L. Oral VV116 versus placebo in patients with mild-to-moderate COVID-19 in China: a multicentre, double-blind, phase 3, randomised controlled study. Lancet Infect Dis. 2024 Feb;24(2):129-139. doi: 10.1016/S1473-3099(23)00577-7. Epub 2023 Nov 22. PMID: 38006892. 8: Chen Z, Tian F. Evaluation of oral small molecule drugs for the treatment of COVID-19 patients: a systematic review and network meta-analysis. Ann Med. 2023;55(2):2274511. doi: 10.1080/07853890.2023.2274511. Epub 2023 Nov 15. PMID: 37967171; PMCID: PMC10768866. 9: Zhang Y, Sun Y, Xie Y, Shang W, Wang Z, Jiang H, Shen J, Xiao G, Zhang L. A viral RNA-dependent RNA polymerase inhibitor VV116 broadly inhibits human coronaviruses and has synergistic potency with 3CLpro inhibitor nirmatrelvir. Signal Transduct Target Ther. 2023 Sep 22;8(1):360. doi: 10.1038/s41392-023-01587-1. PMID: 37735468; PMCID: PMC10514301. 10: Xiao N, Huang X, Kang X, Zang W, Li B, Kiselev S. The safety and efficacy of oral antiviral drug VV116 for treatment of COVID-19: A systematic review. Medicine (Baltimore). 2023 Jul 7;102(27):e34105. doi: 10.1097/MD.0000000000034105. PMID: 37417593; PMCID: PMC10328638. 11: Yang J, Wang X, Ji S, Zhu Y. Chiral discrimination of cyclodecapeptide to anti-COVID-19 clinical candidates: a theoretical study. Struct Chem. 2023 Mar 14:1-11. doi: 10.1007/s11224-023-02149-5. Epub ahead of print. PMID: 37363041; PMCID: PMC10011793. 12: Cao Z, Gao Y, Zhao R. VV116 or Nirmatrelvir-Ritonavir for Oral Treatment of Covid-19. Reply. N Engl J Med. 2023 Jun 22;388(25):2396-2397. doi: 10.1056/NEJMc2305030. PMID: 37342934. 13: Li Y. VV116 or Nirmatrelvir-Ritonavir for Oral Treatment of Covid-19. N Engl J Med. 2023 Jun 22;388(25):2396. doi: 10.1056/NEJMc2305030. PMID: 37342933. 14: Edwards JL. VV116 or Nirmatrelvir-Ritonavir for Oral Treatment of Covid-19. N Engl J Med. 2023 Jun 22;388(25):2395-2396. doi: 10.1056/NEJMc2305030. PMID: 37342932. 15: Bergmann F, Jorda A, Zeitlinger M. VV116 or Nirmatrelvir-Ritonavir for Oral Treatment of Covid-19. N Engl J Med. 2023 Jun 22;388(25):2395. doi: 10.1056/NEJMc2305030. PMID: 37342931. 16: Lin DY, Fleming TR. VV116 or Nirmatrelvir-Ritonavir for Oral Treatment of Covid-19. N Engl J Med. 2023 Jun 22;388(25):2395. doi: 10.1056/NEJMc2305030. PMID: 37342930. 17: Povero D, Lazic M, McBride C, Ambrus-Aikelin G, Stansfield R, Johnson CD, Santini AM, Pranadinata RF, McGeough MD, Stafford JA, Hoffman HM, Feldstein AE, Veal JM, Bain G. Pharmacology of a Potent and Novel Inhibitor of the NOD-Like Receptor Pyrin Domain-Containing Protein 3 (NLRP3) Inflammasome that Attenuates Development of Nonalcoholic Steatohepatitis and Liver Fibrosis. J Pharmacol Exp Ther. 2023 Aug;386(2):242-258. doi: 10.1124/jpet.123.001639. Epub 2023 Jun 12. Erratum in: J Pharmacol Exp Ther. 2024 Jan 2;388(1):228. PMID: 37308266. 18: Yang L, Wang Z. Bench-to-bedside: Innovation of small molecule anti-SARS- CoV-2 drugs in China. Eur J Med Chem. 2023 Sep 5;257:115503. doi: 10.1016/j.ejmech.2023.115503. Epub 2023 May 18. PMID: 37229831; PMCID: PMC10193775. 19: McCarthy MW. VV116 as a potential treatment for COVID-19. Expert Opin Pharmacother. 2023 Apr;24(6):675-678. doi: 10.1080/14656566.2023.2193668. Epub 2023 Mar 20. PMID: 36932818. 20: Zhou A, Wang Z, Diao X, Zhong D. Characterization of in-vivo human metabolites of the oral nucleoside anti-COVID-19 drug VV116 using UHPLC- Orbitrap-MS. J Pharm Biomed Anal. 2023 May 10;228:115340. doi: 10.1016/j.jpba.2023.115340. Epub 2023 Mar 12. PMID: 36924632; PMCID: PMC10008097.