MPro Inhibitor 11a | CAS#2103278-86-8

MedKoo Cat#: 462931 | Name: MPro Inhibitor 11a

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Description:

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

MPro inhibitor 11a is an inhibitor of severe acute respiratory syndrome coronavirus 2 main protease. It reduces viral yield in the culture supernatant of SARS-CoV-2-infected Vero E6 cells. MPro inhibitor 11a also reduces viral RNA copy numbers in the same model when used at concentrations ranging from 1.85 to 50 µM.

Chemical Structure

MPro Inhibitor 11a

CAS#2103278-86-8

Theoretical Analysis

MedKoo Cat#: 462931

Name: MPro Inhibitor 11a

CAS#: 2103278-86-8

Chemical Formula: C25H32N4O4

Exact Mass: 452.2424

Molecular Weight: 452.56

Elemental Analysis: C, 66.35; H, 7.13; N, 12.38; O, 14.14

Price and Availability

Size	Price	Availability
1mg	USD 250.00	2 Weeks
5mg	USD 650.00	2 Weeks
10mg	USD 1,150.00	2 Weeks

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Synonym

MPro Inhibitor 11a;

IUPAC/Chemical Name

N-((S)-3-cyclohexyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)propan-2-yl)-1H-indole-2-carboxamide

InChi Key

HPKJGHVHQWJOOT-ZJOUEHCJSA-N

InChi Code

InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1

SMILES Code

O=C1NCC[C@H]1C[C@@H](C=O)NC([C@H](CC2CCCCC2)NC(C3=CC4=C(N3)C=CC=C4)=O)=O

Appearance

Solid powder

Purity

>95% (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

More Info

Product Data

Product Data

Certificate of Analysis

View CoA: current batch, Lot#C21M04C21

Safety Data Sheet (SDS)

View Safety Data Sheet (SDS)

Instruction

View handling instruction

Biological target:

Bofutrelvir (FB2001) is a SARS-CoV-2 main protease Mpro inhibitor with an IC50 value of 53 nM and an EC50 value of 0.53 μM.

In vitro activity:

This study designed and synthesized two lead compounds (11a and 11b) targeting Mpro Both exhibited excellent inhibitory activity and potent anti-SARS-CoV-2 infection activity. The x-ray crystal structures of SARS-CoV-2 Mpro in complex with 11a or 11b, both determined at a resolution of 1.5 angstroms, showed that the aldehyde groups of 11a and 11b are covalently bound to cysteine 145 of Mpro. Reference: Science. 2020 Jun 19;368(6497):1331-1335. https://pubmed.ncbi.nlm.nih.gov/32321856/

In vivo activity:

FB2001 significantly reduced the SARS-CoV-2 copy numbers and titers in the mouse lungs and brains in vivo, and alleviated the pathological symptoms. In addition, FB2001 could alleviated local bleeding, erythrocyte overflow, edema, and inflammatory cell infiltration in brain tissue, and inhibitors reducing viral titers and improving inflammation in the brain have been rarely reported. Reference: Antiviral Res. 2022 Dec;208:105450. https://pubmed.ncbi.nlm.nih.gov/36354082/

	Solvent	mg/mL	mM
Solubility
	DMSO	30.0	66.30
	Ethanol	30.0	66.30
	DMF	30.0	66.29

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 452.56 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. Shang W, Dai W, Yao C, Xu L, Tao X, Su H, Li J, Xie X, Xu Y, Hu M, Xie D, Jiang H, Zhang L, Liu H. In vitro and in vivo evaluation of the main protease inhibitor FB2001 against SARS-CoV-2. Antiviral Res. 2022 Dec;208:105450. doi: 10.1016/j.antiviral.2022.105450. Epub 2022 Oct 29. PMID: 36354082; PMCID: PMC9617675. 2. Dai W, Zhang B, Jiang XM, Su H, Li J, Zhao Y, Xie X, Jin Z, Peng J, Liu F, Li C, Li Y, Bai F, Wang H, Cheng X, Cen X, Hu S, Yang X, Wang J, Liu X, Xiao G, Jiang H, Rao Z, Zhang LK, Xu Y, Yang H, Liu H. Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science. 2020 Jun 19;368(6497):1331-1335. doi: 10.1126/science.abb4489. Epub 2020 Apr 22. PMID: 32321856; PMCID: PMC7179937.

In vitro protocol:

In vivo protocol:

1: Dai W, Zhang B, Jiang XM, Su H, Li J, Zhao Y, Xie X, Jin Z, Peng J, Liu F, Li C, Li Y, Bai F, Wang H, Cheng X, Cen X, Hu S, Yang X, Wang J, Liu X, Xiao G, Jiang H, Rao Z, Zhang LK, Xu Y, Yang H, Liu H. Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science. 2020 Jun 19;368(6497):1331-1335. doi: 10.1126/science.abb4489. Epub 2020 Apr 22. PMID: 32321856; PMCID: PMC7179937.