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MedKoo Cat#: 124694 | Name: Bofutrelvir

Description:

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

Bofutrelvir is a small molecule inhibitor of the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) main protease.

Chemical Structure

Bofutrelvir
Bofutrelvir
CAS#2103278-86-8

Theoretical Analysis

MedKoo Cat#: 124694

Name: Bofutrelvir

CAS#: 2103278-86-8

Chemical Formula: C25H32N4O4

Exact Mass: 452.2400

Molecular Weight: 452.56

Elemental Analysis: C, 66.35; H, 7.13; N, 12.38; O, 14.14

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
No Data
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

Preparing Stock Solutions

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.

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
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.