Synonym
Coronastat; NK01-63; NK-01-63; NK 01-63
IUPAC/Chemical Name
sodium (2S)-1-hydroxy-2-((S)-4-methyl-2-((((3-(trifluoromethyl)benzyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonate
InChi Key
KOKDRBNCVDMTCL-OPOLGWMESA-M
InChi Code
InChI=1S/C22H30F3N3O8S.Na/c1-12(2)8-16(28-21(32)36-11-13-4-3-5-15(9-13)22(23,24)25)19(30)27-17(20(31)37(33,34)35)10-14-6-7-26-18(14)29;/h3-5,9,12,14,16-17,20,31H,6-8,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35);/q;+1/p-1/t14-,16-,17-,20?;/m0./s1
SMILES Code
O=C(N[C@@H](CC(C)C)C(N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(O[Na])=O)=O)OCC2=CC=CC(C(F)(F)F)=C2
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
Preparing Stock Solutions
The following data is based on the
product
molecular weight
575.53
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 |
Liu H, Iketani S, Zask A, Khanizeman N, Bednarova E, Forouhar F, Fowler B, Hong SJ, Mohri H, Nair MS, Huang Y, Tay NES, Lee S, Karan C, Resnick SJ, Quinn C, Li W, Shion H, Xia X, Daniels JD, Bartolo-Cruz M, Farina M, Rajbhandari P, Jurtschenko C, Lauber MA, McDonald T, Stokes ME, Hurst BL, Rovis T, Chavez A, Ho DD, Stockwell BR. Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun. 2022 Apr 7;13(1):1891. doi: 10.1038/s41467-022-29413-2. PMID: 35393402; PMCID: PMC8989888.
