| Identification | Back Directory | [Name]
1H-Indole-2-carboxamide, N-[(1S)-1-[[[(1S)-2-(2-benzothiazolyl)-2-oxo-1-[[(3S)-2-oxo-3-pyrrolidinyl]methyl]ethyl]amino]carbonyl]-3-methylbutyl]-4-methoxy- | [CAS]
1471484-62-4 | [Synonyms]
S-217622
(E)-1-(2,4,5-trifluorobenzyl)-6-(6-chloro-2-methyl-2H-indazol-5-ylimino)-3-((1-methyl-1H-1,2,4-triazol-3-yl)methyl)-1,3,5-triazinane-2,4-dione
1H-Indole-2-carboxamide, N-[(1S)-1-[[[(1S)-2-(2-benzothiazolyl)-2-oxo-1-[[(3S)-2-oxo-3-pyrrolidinyl]methyl]ethyl]amino]carbonyl]-3-methylbutyl]-4-methoxy- | [Molecular Formula]
C30H33N5O5S | [MDL Number]
MFCD34567722 | [MOL File]
1471484-62-4.mol | [Molecular Weight]
575.68 |
| Chemical Properties | Back Directory | [density ]
1.311±0.06 g/cm3(Predicted) | [storage temp. ]
2-8°C | [solubility ]
DMSO: 2mg/mL, clear | [form ]
Solid | [pka]
12.74±0.46(Predicted) | [color ]
Light yellow to green yellow | [InChIKey]
JBLLRCOZJMVOAE-HSQYWUDLSA-N | [SMILES]
N1C2=C(C(OC)=CC=C2)C=C1C(N[C@H](C(N[C@@H](C[C@@H]1CCNC1=O)C(C1=NC2=CC=CC=C2S1)=O)=O)CC(C)C)=O |
| Hazard Information | Back Directory | [Uses]
S-217622 is indicated for the treatment of COVID-19. | [Biological Activity]
Mpro inhibitor 5h is a potent and selective tight-binding reversible inhibitor of SARS-CoV-2 Mpro th at blocks virus replication. It protects VeroE6 cells form SARS-CoV-2WK-521 infection. Mpro inhibitor 5h works synergistically with remdesivir against SARS-CoV-2. Mpro inhibitor 5h shows no significant cytotoxicity to several cell lines at 200 μM. | [Synthesis]
The synthesis of S-217622 is as follows:
To a solution of 18 (0.200g, 0.5mmol) in CH2Cl2 (3mL) at 0°C was added TFA/ H2O (10:1, 2mL), and the solution was stirred for 1h. After evaporating the solvent under reduced pressure, the corresponding deprotected lactam residue (0.100g, 0.53mmol) was coupled to the carboxylic acid 14a (0.136g, 0.38mmol) using the coupling agent HBTU (0.147g, 0.38mmol) in the presence of diisopropylethylamine (0.050mL, 0.38mmol) in DMF (3mL) at 0°C. After 5min stirring, the ice bath was removed, and the solution was allowed to stir for 2h under ambient conditions. The solvent was then evaporated under high vacuum, and the residue was dissolved in ethyl acetate (50mL). The organic layer was washed with 5% citric acid (20mL×2), 5% NaHCO3 (20mL×2), and brine (25mL). The solution was dried over Na2SO4, filtered, and evaporated under reduced pressure to give S-217622.
 | [in vivo]
YH-53 (0.1 mg/kg; iv) has a T1/2 of 2.97 hours, an AUC0–∞ of 19.7 ng h/mL, a Vd of 3.51 L/kg in rats[1].
YH-53 (0.5 mg/kg; oral) has a T1/2 of 9.64 hours, an AUC0–∞ of 3.49 ng h/mL, a Cmax of 1.08 ng/mL in rats[1].
| Animal Model: | Rats[1] | | Dosage: | 0.1 mg/kg (Pharmacokinetic Analysis) | | Administration: | IV | | Result: | Had a T1/2 of 2.97 hours, an AUC0–∞ of 19.7 ng?h/mL, a Vd of 3.51 L/kg.
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| Company Name: |
Henan Alfachem Co.,Ltd.
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| Telephone: |
0371-55051623 18137891487 |
| Website: |
www.chemicalbook.com/supplier/14555231/ |
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