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MedKoo Cat#: 466070 | Name: Mcule-5948770040

Description:

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

Mcule-5948770040 is a novel SARS-CoV-2 Main Protease (Mpro) inhibitor, binding to Subsites S1 and S2 (Kd=1.3 µM).

Chemical Structure

Mcule-5948770040
Mcule-5948770040
CAS#unknown

Theoretical Analysis

MedKoo Cat#: 466070

Name: Mcule-5948770040

CAS#: unknown

Chemical Formula: C15H14Cl2N4O3

Exact Mass: 368.0443

Molecular Weight: 369.20

Elemental Analysis: C, 48.80; H, 3.82; Cl, 19.20; N, 15.18; O, 13.00

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
Mcule-5948770040; Mcule5948770040; Mcule 5948770040;
IUPAC/Chemical Name
6-(4-(3,4-dichlorophenyl)piperazine-1-carbonyl)pyrimidine-2,4(1H,3H)-dione
InChi Key
XREZIAMDGRLMGZ-UHFFFAOYSA-N
InChi Code
InChI=1S/C15H14Cl2N4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24)
SMILES Code
O=C1NC(C=C(C(N2CCN(C3=CC=C(Cl)C(Cl)=C3)CC2)=O)N1)=O
Appearance
Solid powder
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 369.20 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: Clyde A, Galanie S, Kneller DW, Ma H, Babuji Y, Blaiszik B, Brace A, Brettin T, Chard K, Chard R, Coates L, Foster I, Hauner D, Kertesz V, Kumar N, Lee H, Li Z, Merzky A, Schmidt JG, Tan L, Titov M, Trifan A, Turilli M, Van Dam H, Chennubhotla SC, Jha S, Kovalevsky A, Ramanathan A, Head MS, Stevens R. High- Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. J Chem Inf Model. 2022 Jan 10;62(1):116-128. doi: 10.1021/acs.jcim.1c00851. Epub 2021 Nov 18. PMID: 34793155; PMCID: PMC8610012. 2: Kneller DW, Li H, Galanie S, Phillips G, Labbé A, Weiss KL, Zhang Q, Arnould MA, Clyde A, Ma H, Ramanathan A, Jonsson CB, Head MS, Coates L, Louis JM, Bonnesen PV, Kovalevsky A. Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J Med Chem. 2021 Dec 9;64(23):17366-17383. doi: 10.1021/acs.jmedchem.1c01475. Epub 2021 Oct 27. PMID: 34705466; PMCID: PMC8565456.