SSAA09E2 | CAS#883944-52-3 | SARS-CoV inhibitor

MedKoo Cat#: 462295 | Name: SSAA09E2

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Description:

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

SSAA09E2 is a novel inhibitor of SARS-CoV replication, acting by blocking early interactions of SARS-S with the receptor for SARS-CoV, Angiotensin Converting Enzyme-2 (ACE2).

Chemical Structure

SSAA09E2

CAS#883944-52-3

Theoretical Analysis

MedKoo Cat#: 462295

Name: SSAA09E2

CAS#: 883944-52-3

Chemical Formula: C16H20N4O2

Exact Mass: 300.1586

Molecular Weight: 300.36

Elemental Analysis: C, 63.98; H, 6.71; N, 18.65; O, 10.65

Price and Availability

Size	Price	Availability
5mg	USD 300.00	2 Weeks
10mg	USD 500.00	2 Weeks
25mg	USD 775.00	2 Weeks
50mg	USD 1,200.00	2 Weeks
100mg	USD 1,750.00	2 Weeks

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Related CAS #

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Synonym

SSAA-09E2; SSAA 09E2; SSAA09E2

IUPAC/Chemical Name

N-[[4-(4-Methyl-1-piperazinyl)phenyl]methyl]-5-isoxazolecarboxamide

InChi Key

OMRXBNSVRJWWAZ-UHFFFAOYSA-N

InChi Code

InChI=1S/C16H20N4O2/c1-19-8-10-20(11-9-19)14-4-2-13(3-5-14)12-17-16(21)15-6-7-18-22-15/h2-7H,8-12H2,1H3,(H,17,21)

SMILES Code

O=C(C1=CC=NO1)NCC2=CC=C(N3CCN(C)CC3)C=C2

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

More Info

Product Data

Product Data

Instruction

View handling instruction

Biological target:

SSAA09E2 blocks early interactions of SARS-S with the receptor ACE2.

In vitro activity:

This study employed molecular docking to analyze the binding of SSAA09E2 and Nilotinib with the druggable pocket of the ACE2-receptor-binding domain (RBD) complex. Results showed that both Nilotinib and SSAA09E2 could induce significant conformational changes in the ACE2-RBD complex, intervene with the hydrogen bonds, and influence the flexibility of proteins. Reference: Biophys J. 2021 Jul 20;120(14):2793-2804. https://pubmed.ncbi.nlm.nih.gov/34214539/

In vivo activity:

To be determined

	Solvent	mg/mL	mM	comments
Solubility
	DMSO	125.0	416.17

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 300.36 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. Razizadeh M, Nikfar M, Liu Y. Small molecule therapeutics to destabilize the ACE2-RBD complex: A molecular dynamics study. Biophys J. 2021 Jul 20;120(14):2793-2804. doi: 10.1016/j.bpj.2021.06.016. Epub 2021 Jun 30. PMID: 34214539; PMCID: PMC8241573. 2. Adedeji AO, Severson W, Jonsson C, Singh K, Weiss SR, Sarafianos SG. Novel inhibitors of severe acute respiratory syndrome coronavirus entry that act by three distinct mechanisms. J Virol. 2013 Jul;87(14):8017-28. doi: 10.1128/JVI.00998-13. Epub 2013 May 15. PMID: 23678171; PMCID: PMC3700180.

In vitro protocol:

In vivo protocol:

To be determined

1: Razizadeh M, Nikfar M, Liu Y. Small molecule therapeutics to destabilize the ACE2-RBD complex: A molecular dynamics study. Biophys J. 2021 Jul 20;120(14):2793-2804. doi: 10.1016/j.bpj.2021.06.016. Epub 2021 Jun 30. PMID: 34214539; PMCID: PMC8241573. 2: Razizadeh M, Nikfar M, Liu Y. Small Molecules to Destabilize the ACE2-RBD Complex: A Molecular Dynamics Study for Potential COVID-19 Therapeutics. ChemRxiv [Preprint]. 2020 Dec 16. doi: 10.26434/chemrxiv.13377119. Update in: Biophys J. 2021 Jul 20;120(14):2793-2804. doi: 10.1016/j.bpj.2021.06.016. PMID: 33469570; PMCID: PMC7814830. 3: Oany AR, Mia M, Pervin T, Junaid M, Hosen SMZ, Moni MA. Design of novel viral attachment inhibitors of the spike glycoprotein (S) of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) through virtual screening and dynamics. Int J Antimicrob Agents. 2020 Dec;56(6):106177. doi: 10.1016/j.ijantimicag.2020.106177. Epub 2020 Sep 25. PMID: 32987103; PMCID: PMC7518233. 4: Bibi N, Gul S, Ali J, Kamal MA. Viroinformatics approach to explore the inhibitory mechanism of existing drugs repurposed to fight against COVID-19. Eur J Pharmacol. 2020 Oct 15;885:173496. doi: 10.1016/j.ejphar.2020.173496. Epub 2020 Aug 22. PMID: 32841640; PMCID: PMC7443089. 5: Adedeji AO, Severson W, Jonsson C, Singh K, Weiss SR, Sarafianos SG. Novel inhibitors of severe acute respiratory syndrome coronavirus entry that act by three distinct mechanisms. J Virol. 2013 Jul;87(14):8017-28. doi: 10.1128/JVI.00998-13. Epub 2013 May 15. PMID: 23678171; PMCID: PMC3700180.