WARNING: This product is for research use only, not for human or veterinary use.
Hodoodo CAT#: H124694
CAS#: 2103278-86-8
Description: Bofutrelvir is a small molecule inhibitor of the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) main protease.
Hodoodo Cat#: H124694
Name: Bofutrelvir
CAS#: 2103278-86-8
Chemical Formula: C25H32N4O4
Exact Mass: 452.24
Molecular Weight: 452.560
Elemental Analysis: C, 66.35; H, 7.13; N, 12.38; O, 14.14
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Synonym: Bofutrelvir; UNII-T5UX5SKK2S; Mpro inhibitor 11A; 2103278-86-8; T5UX5SKK2S
IUPAC/Chemical Name: N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
InChi Key: HPKJGHVHQWJOOT-ZJOUEHCJSA-N
InChi Code: InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
SMILES Code: O=C(C(N1)=CC2=C1C=CC=C2)N[C@@H](CC3CCCCC3)C(N[C@@H](C[C@H]4C(NCC4)=O)C=O)=O
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 452.56 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: |
1: El Khoury L, Jing Z, Cuzzolin A, Deplano A, Loco D, Sattarov B, Hédin F,
Wendeborn S, Ho C, El Ahdab D, Jaffrelot Inizan T, Sturlese M, Sosic A, Volpiana
M, Lugato A, Barone M, Gatto B, Macchia ML, Bellanda M, Battistutta R, Salata C,
Kondratov I, Iminov R, Khairulin A, Mykhalonok Y, Pochepko A, Chashka-Ratushnyi
V, Kos I, Moro S, Montes M, Ren P, Ponder JW, Lagardère L, Piquemal JP, Sabbadin
D. Computationally driven discovery of SARS-CoV-2 Mpro inhibitors:
from design to experimental validation. Chem Sci. 2022 Feb 10;13(13):3674-3687.
doi: 10.1039/d1sc05892d. PMID: 35432906; PMCID: PMC8966641.
2: Wang F, Zeng R, Qiao J, Xia A, Li Y, Li F, Wu Y, Liu Y, Zhao X, Lei J, Yang
S. Discovery of benzodiazepine derivatives as a new class of covalent inhibitors
of SARS-CoV-2 main protease. Bioorg Med Chem Lett. 2023 Aug 15;92:129407. doi:
10.1016/j.bmcl.2023.129407. Epub 2023 Jul 10. PMID: 37437852.
3: Singh R, Bhardwaj VK, Das P, Bhattacherjee D, Zyryanov GV, Purohit R.
Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease
using steered molecular dynamics simulations. Comput Biol Med. 2022
Jul;146:105572. doi: 10.1016/j.compbiomed.2022.105572. Epub 2022 Apr 29. PMID:
35551011; PMCID: PMC9052739.
