WARNING: This product is for research use only, not for human or veterinary use.
Hodoodo CAT#: H121141
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
Hodoodo Cat#: H121141
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
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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: |
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.
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: |
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.