YH-53
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MedKoo CAT#: 465223

CAS#: 1471484-62-4

Description: YH-53 is 3CL Protease Inhibitor with an Electrophilic Arylketone Moiety as Anti-SARS-CoV‑2 Agent. YH-53 can strongly block the SARSCoV-2 replication. X-ray structural analysis revealed that YH-53 establishes multiple hydrogen bond interactions with backbone amino acids and a covalent bond with the active site of 3CLpro. Further results from computational and experimental studies, including an in vitro absorption, distribution, metabolism, and excretion profile, in vivo pharmacokinetics, and metabolic analysis of YH-53 suggest that it has a high potential as a lead candidate to compete with COVID-19.

Chemical Structure

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YH-53
CAS# 1471484-62-4
Instruction

Theoretical Analysis

MedKoo Cat#: 465223
Name: YH-53
CAS#: 1471484-62-4
Chemical Formula: C30H33N5O5S
Exact Mass: 575.22
Molecular Weight: 575.684
Elemental Analysis: C, 62.59; H, 5.78; N, 12.17; O, 13.90; S, 5.57

Price and Availability

Size Price Availability Quantity
5mg USD 750 2 Weeks
10mg USD 1250 2 Weeks
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Synonym: YH-53; YH53; YH 53;

IUPAC/Chemical Name: N-((S)-1-(((S)-1-(benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-methoxy-1H-indole-2-carboxamide

InChi Key: JBLLRCOZJMVOAE-HSQYWUDLSA-N

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

SMILES Code: COC1=CC=CC2=C1C=C(C(N[C@@H](CC(C)C)C(N[C@H](C(C3=NC(C=CC=C4)=C4S3)=O)C[C@@H]5CCNC5=O)=O)=O)N2

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

Product Data:
Product Data
Instruction:
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Preparing Stock Solutions

The following data is based on the product molecular weight 575.684000000000000000000000000000 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

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1: Konno S, Kobayashi K, Senda M, Funai Y, Seki Y, Tamai I, Schäkel L, Sakata K, Pillaiyar T, Taguchi A, Taniguchi A, Gütschow M, Müller CE, Takeuchi K, Hirohama M, Kawaguchi A, Kojima M, Senda T, Shirasaka Y, Kamitani W, Hayashi Y. 3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents. J Med Chem. 2021 Jul 27. doi: 10.1021/acs.jmedchem.1c00665. Epub ahead of print. PMID: 34313428.