SIMR-2418

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

MedKoo CAT#: 121141

CAS#: 2694123-92-5

Description: SIMR-2418 is a SARS-CoV-2 Protease inhibitor. SIMR-2418 having an inhibitory IC50 value of 20.7 μM

Chemical Structure

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SIMR-2418
CAS# 2694123-92-5
Instruction

Theoretical Analysis

MedKoo Cat#: 121141
Name: SIMR-2418
CAS#: 2694123-92-5
Chemical Formula: C31H32F3N3O7S2
Exact Mass: 679.16
Molecular Weight: 679.726
Elemental Analysis: C, 54.78; H, 4.75; F, 8.39; N, 6.18; O, 16.48; S, 9.43

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

Request quote for custom synthesis

Synonym: SIMR-2418; SIMR2418; SIMR 2418

IUPAC/Chemical Name: (4aR,12aS)-7-(tert-butylamino)-9,10-bis(4-methoxyphenyl)-2-oxo-1,2,4a,12a-tetrahydro-6H-benzo[b]thiazolo[2',3':2,3]imidazo[1,5-d][1,4]oxazin-12-ium trifluoromethanesulfonate

InChi Key: PVDBWERONBFVRQ-LMIIKYDLSA-M

InChi Code: InChI=1S/C30H32N3O4S.CHF3O3S/c1-30(2,3)31-28-24-17-37-25-15-10-20(34)16-23(25)32(24)29-33(28)26(18-6-11-21(35-4)12-7-18)27(38-29)19-8-13-22(36-5)14-9-19;2-1(3,4)8(5,6)7/h6-15,23,25,31H,16-17H2,1-5H3;(H,5,6,7)/q+1;/p-1/t23-,25+;/m0./s1

SMILES Code: O=C1C[C@@]2([H])[C@@](OCC3=C(NC(C)(C)C)N(C(C4=CC=C(OC)C=C4)=C(C5=CC=C(OC)C=C5)S6)C6=[N+]32)([H])C=C1.FC(F)(S(=O)([O-])=O)F

Appearance: To be determined

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:

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 679.73 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.

Recalculate based on batch purity %
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:
In vitro protocol:
In vivo protocol:

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Manandhar A, Srinivasulu V, Hamad M, Tarazi H, Omar H, Colussi DJ, Gordon J, Childers W, Klein ML, Al-Tel TH, Abou-Gharbia M, Elokely KM. Discovery of Novel Small-Molecule Inhibitors of SARS-CoV-2 Main Protease as Potential Leads for COVID-19 Treatment. J Chem Inf Model. 2021 Sep 27;61(9):4745-4757. doi: 10.1021/acs.jcim.1c00684. Epub 2021 Aug 17. PMID: 34403259.