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YH-53 (YH53) is a 3CL Protease Inhibitor with the potential for treating COVID-19. It has Ki values of 6.3 nM, 34.7 nM for SARS-CoV-1 3CLpro and SARS-CoV-2 3CLpro, respectively. 3CL protease (3CLpro) plays a pivotal role in the processing of viral polyproteins. YH-53 is a peptidomimetic compound with a unique benzothiazolyl ketone.
| ln Vitro |
In VeroE6/TMPRSS2 cells, YH-53 (1-25 μM; for 24 hours) efficiently lowers the total RNA copy number as the concentration increases [1]. Cytopathic effect (CPE) in Vero cells was used to determine the extent to which YH-53 (1, 5, 10, 15, 20, 25 μM; for 48 hours) and 10 μM totally stopped viral proliferation against SARS-CoV-2 [1]. In vero cells, YH-53 (10, 100 μM) has a CC50 value greater than 100 μM and exhibits no cytotoxicity [1]. CYP1A2, CYP2D6, and CYP2C8 are moderately inhibited by YH-53 (10 μM) (26.6%, 38.0%, and 66.4%, respectively). CYP2C9 and CYP3A4 are not inhibited by YH-53 [1]. YH-53 exhibits an IC50 of 0.74 μM for inhibiting SARS-CoV 3CLpro.
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| ln Vivo |
YH-53 (0.1 mg/kg; IV) has an AUC0-∞ of 19.7 ng and a T1/2 of 2.97 hours.h/mL, and in rats, a Kd of 3.51 L/kg [1]. The oral YH-53 dose of 0.5 mg/kg has an AUC0-∞ of 3.49 ng and a T1/2 of 9.64 hours.h/mL, and in rats, a Cmax of 1.08 ng/mL [1].
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| Cell Assay |
RT-PCR[1]
Cell Types: VeroE6/TMPRSS2 cells Tested Concentrations: 1, 5, 10, 15, 20, 25 μM Incubation Duration: 24 hrs (hours) Experimental Results: Efficiently decreased copies of total RNA. |
| Animal Protocol |
Animal/Disease Models: Rats[1]
Doses: 0.1 mg/kg (pharmacokinetic/PK Analysis) Route of Administration: IV Experimental Results: Had a T1/2 of 2.97 hrs (hours), an AUC0–∞ of 19.7 ng·h/mL, a Vd of 3.51 L/kg . |
| References |
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| Molecular Formula |
C30H33N5O5S
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|---|---|
| Molecular Weight |
575.6785
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| Exact Mass |
575.22
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| CAS # |
1471484-62-4
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| PubChem CID |
72708377
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| Appearance |
Light yellow to green yellow solid powder
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| LogP |
4.7
|
| Hydrogen Bond Donor Count |
4
|
| Hydrogen Bond Acceptor Count |
7
|
| Rotatable Bond Count |
11
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| Heavy Atom Count |
41
|
| Complexity |
981
|
| Defined Atom Stereocenter Count |
3
|
| SMILES |
S1C2=C([H])C([H])=C([H])C([H])=C2N=C1C([C@]([H])(C([H])([H])[C@@]1([H])C(N([H])C([H])([H])C1([H])[H])=O)N([H])C([C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(C1=C([H])C2C(=C([H])C([H])=C([H])C=2N1[H])OC([H])([H])[H])=O)=O)=O
|
| InChi Key |
JBLLRCOZJMVOAE-HSQYWUDLSA-N
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| InChi Code |
InChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
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| Chemical Name |
N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~50 mg/mL (~86.85 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.61 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: 2.08 mg/mL (3.61 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.08 mg/mL (3.61 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.7371 mL | 8.6854 mL | 17.3708 mL | |
| 5 mM | 0.3474 mL | 1.7371 mL | 3.4742 mL | |
| 10 mM | 0.1737 mL | 0.8685 mL | 1.7371 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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