CAS No. 2920904-06-7
Batch:
Purity:98.10
Chemical Structure
Check the
Simnotrelvir
product page for in-depth specifications, including solubility, stock solutions, MOA, and working concentrations.
Chemical Information
| IUPAC Name | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide | |
|---|---|---|
| CAS Number | 2920904-06-7 | |
| Molecular Formula |
C22H30F3N5O4S2 |
|
| Molecular Weight (MW) | 549.63 | |
| InChIKey | LQBRGTAIBBFUJJ-ZQDZILKHSA-N |
Biological Activity
Simnotrelvir (SIM is an orally bioavailable inhibitor of severe acute respiratory syndrome coronavirus 2 main proteinase (SARS-CoV-2 3CLpro) with an ICof. By directly targeting the catalytic active site of 3CLpro, it blocks the essential proteolytic cleavage of viral precursor polyproteins. Consequently, this inhibition disrupts downstream viral assembly and machinery, effectively preventing viral replication and suppressing coronavirus propagation. [1]
How to Prepare Stock Solution?
|
Concentration
Volume
Mass
|
|---|
Solubility
Batch:
All in vitro solubility values are batch-tested experimental data (non-literature values).
| Solvent | Solubility & Note |
|---|---|
| DMSO |
100 mg/mL
(181.94 mM)
(Moisture-contaminated DMSO may reduce solubility. Use fresh, anhydrous DMSO. The recommended stock concentration is 10 mM in DMSO.) |
| Ethanol | 100 mg/mL |
| Water | Insoluble |
Q: Why does a DMSO stock precipitate in media/saline?
A: It is caused by unheated aqueous media (supersaturation), local solvent shock, or incorrect mixing sequence.
How to fix it?
- Preheat media/saline to 37°C.
- Mix rapidly (pipette/vortex) upon addition.
- For complex mixes, always add the aqueous phase last.
- Re-dissolve minor precipitates with a 37°C water bath and sonication (≤30 min).
Reference
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Note: Technical data last updated: Sep 1, 2026.