An inhibitor of SARS-CoV-2 Mpro
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Simnotrelvir

Item No. 46220

Product Insert (PDF)Safety Data Sheet (SDS) (PDF)
Technical Information
Formal Name
N-[(1S)-1-cyano-2 [(3S)-2-oxo-3-pyrrolidinyl]ethyl]-7-[(2S)-3,3-dimethyl-1-oxo-2-[(2,2,2-trifluoroacetyl)amino]butyl]-1,4-dithia-7-azaspiro[4.4]nonane-8S-carboxamide
CAS Number
2920904-06-7
Molecular Formula
C22H30F3N5O4S2
Formula Weight
549.6
Purity
≥98%
Formulation (Request formulation change)
A solid
SMILES
O=C(NCC1)[C@@H]1C[C@@H](C#N)NC([C@H](C2)N(C([C@@H](NC(C(F)(F)F)=O)C(C)(C)C)=O)CC32SCCS3)=O
InChi Code
InChI=1S/C22H30F3N5O4S2/c1-20(2,3)15(29-19(34)22(23,24)25)18(33)30-11-21(35-6-7-36-21)9-14(30)17(32)28-13(10-26)8-12-4-5-27-16(12)31/h12-15H,4-9,11H2,1-3H3,(H,27,31)(H,28,32)(H,29,34)/t12-,13-,14-,15+/m0/s1
InChi Key
LQBRGTAIBBFUJJ-ZQDZILKHSA-N
Shipping & Storage Information
Storage
-20°C
Shipping
Room temperature in continental US; may vary elsewhere
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    1 mg

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    Cayman Chemical
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    Product Description

    Simnotrelvir is an inhibitor of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro), also known as 3C-like protease (3Cpro; IC50 = 9 nM).1 It is selective for Mpro over chymotrypsin at 20 µM, cathepsin A, D, E, and L at 100 µM, and a panel of 413 kinases at 10 µM. Simnotrelvir (200 mg/kg, p.o.) reduces lung and brain viral titers, alveolar atrophy, alveolar septal thickening, and neuron degeneration when administered with ritonavir (Item No. 13872) in a mouse model of SARS-CoV-2 infection.

    WARNING This product is not for human or veterinary use.

    References & Product Citations
    Product Description References

    1. Jiang, X., Su, H., Shang, W., et al. Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat. Commun. 14(1), 6463 (2023).