MPro N3 | CAS#884650-98-0 | Coronavirus Mpro inhibitor

MedKoo Cat#: 462382 | Name: MPro N3

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Description:

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

MPro N3 is a Coronavirus Mpro inhibitor.

Chemical Structure

MPro N3

CAS#884650-98-0

Theoretical Analysis

MedKoo Cat#: 462382

Name: MPro N3

CAS#: 884650-98-0

Chemical Formula: C35H48N6O8

Exact Mass: 680.3534

Molecular Weight: 680.80

Elemental Analysis: Chemical Formula: C35H48N6O8 Exact Mass: 680.3534 Molecular Weight: 680.8030 Elemental Analysis: C, 61.75; H, 7.11; N, 12.34; O, 18.80

Price and Availability

Size	Price	Availability	Quantity
5mg	USD 350.00	2 Weeks
25mg	USD 1,050.00	2 Weeks

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Synonym

MPro N3; MPro-N3; MproN3

IUPAC/Chemical Name

benzyl (3S,6S,9S,12S,E)-9-isobutyl-6-isopropyl-3-methyl-1-(5-methylisoxazol-3-yl)-1,4,7,10-tetraoxo-12-(((S)-2-oxopyrrolidin-3-yl)methyl)-2,5,8,11-tetraazapentadec-13-en-15-oate

InChi Key

IDBWWEGDLCFCTD-VNEMRZQUSA-N

InChi Code

InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1

SMILES Code

CC1=CC(C(N[C@@H](C)C(N[C@@H](C(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](C[C@@H]2CCNC2=O)/C=C/C(OCC3=CC=CC=C3)=O)=O)=O)=O)=O)=NO1

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

Soluble in DMSO

Shelf Life

>3 years if stored properly

Drug Formulation

This drug may be formulated in DMSO

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

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Product Data

Product Data

Instruction

View handling instruction

Biological target:

Mpro inhibitor N3 is a potent SARS-CoV-2 MPro inhibitor with an EC50 value of 16.77 µM.

In vitro activity:

Of these inhibitors, a Michael acceptor inhibitor named N3 strongly inhibits the replication of SARS-CoV, TGEV, HCoV-229E, mouse hepatitis virus A59, and feline infectious peritonitis virus in cell-based assays. In this study, the cocrystallization of N3 with IBV Mpro yielded high-quality crystals. The subsequent high-resolution structure of IBV Mpro in complex with N3 together with the in vitro inhibition assay results (shown in Table 2) reveal that N3 could block the activity of the Mpro through a standard Michael addition reaction. Reference: J Virol. 2008 Mar;82(5):2515-27. https://pubmed.ncbi.nlm.nih.gov/18094151/

In vivo activity:

An in ovo inhibition assay in chicken embryos was performed to further substantiate the effects of N3 on IBV inhibition. A series of doses of N3 was introduced into the chicken embryos 3 h (Fig. 7C) or 6 h (Fig. 7D) prior to virus inoculation. The PD50 of N3 for this preventative group was calculated as 0.099 μmol for the 3-h group and 0.095 μmol for the 6-h group. Therefore, consistently with the antiviral activity of N3 in vitro, these results show better inhibition of IBV with N3 used as a preventive agent than as a curative agent. Reference: J Virol. 2008 Mar;82(5):2515-27. https://pubmed.ncbi.nlm.nih.gov/18094151/

	Solvent	mg/mL	mM
Solubility
	DMSO	17.0	25.00

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 680.80 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:

Xue X, Yu H, Yang H, Xue F, Wu Z, Shen W, Li J, Zhou Z, Ding Y, Zhao Q, Zhang XC, Liao M, Bartlam M, Rao Z. Structures of two coronavirus main proteases: implications for substrate binding and antiviral drug design. J Virol. 2008 Mar;82(5):2515-27. doi: 10.1128/JVI.02114-07. Epub 2007 Dec 19. PMID: 18094151; PMCID: PMC2258912.

In vitro protocol:

In vivo protocol:

1: Yang H, Xie W, Xue X, et al. Design of wide-spectrum inhibitors targeting coronavirus main proteases [published correction appears in PLoS Biol. 2005 Nov;3(11):e428]. PLoS Biol. 2005;3(10):e324. doi:10.1371/journal.pbio.0030324 2: Jin Z, Du X, Xu Y, et al. Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors. Nature. 2020;582(7811):289-293. doi:10.1038/s41586-020-2223-y