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ALG-097558   Click here for help

GtoPdb Ligand ID: 12043

Synonyms: ALG097558 | compound 58 [WO2021252491A1]
Compound class: Synthetic organic
Comment: This compound is one of the SARS-CoV-2 main protease (Mpro) inhibitors claimed in patent WO2021252491A1 from Aligos Therapeutics and Katholieke Universiteit Leuven [3]. We selected this example (58) for its combination of potency against SARS-CoV-2 Mpro enzymatic activity, and its ability to inhibit SARS-CoV-2 infection with relatively low cytotoxicity against model cell lines in vitro. Aligos Therapeutics have declared ALG-097558 as their lead clinical candidate SARS-CoV-2 antiviral, with name-to-structure confirmed in June 2025 [1]. Aligos have also published in vitro data (inhibition of SARS-CoV-2 infection in the Syrian hamster model) for another Mpro inhibitor, ALG-097111 [2], but no complete chemical structure was divulged.
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 177.28
Molecular weight 532.2
XLogP 0.3
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES O=C1NCCC[C@H]1C[C@@H](C(S(=O)(=O)O)O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c([nH]1)cccc2
Isomeric SMILES [nH]1c(cc2ccccc12)C(=O)N1[C@@H]([C@@H]2[C@H](C1)CCC2)C(=O)N[C@H](C(S(=O)(=O)O)O)C[C@H]1C(=O)NCCC1
InChI InChI=1S/C25H32N4O7S/c30-22-15(7-4-10-26-22)12-20(25(33)37(34,35)36)28-23(31)21-17-8-3-6-16(17)13-29(21)24(32)19-11-14-5-1-2-9-18(14)27-19/h1-2,5,9,11,15-17,20-21,25,27,33H,3-4,6-8,10,12-13H2,(H,26,30)(H,28,31)(H,34,35,36)/t15-,16-,17-,20-,21-,25?/m0/s1
InChI Key YRZQYTTUZBVUFK-KVAWWVGVSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
References
1. Bardiot D, McGowan DC, Gupta K, Deval J, Chang S, Jekle A, Liu C, Stevens S, Serebryany V, Tauchert MJ et al.. (2025)
Discovery and Preclinical Profile of ALG-097558, a Pan-Coronavirus 3CLpro Inhibitor.
J Med Chem, 68 (13): 13436-13454. [PMID:40586480]
2. Vandyck K, Abdelnabi R, Gupta K, Jochmans D, Jekle A, Deval J, Misner D, Bardiot D, Foo CS, Liu C et al.. (2021)
ALG-097111, a potent and selective SARS-CoV-2 3-chymotrypsin-like cysteine protease inhibitor exhibits in vivo efficacy in a Syrian Hamster model.
Biochem Biophys Res Commun, 555: 134-139. [PMID:33813272]
3. Vandyck K, Raboisson P, Beigelman L, Serebryany V, Stoycheva A, Bardiot D, Boland S, Marchand A. (2021)
Anti-viral compounds for treating coronavirus, picornavirus, and norovirus infections.
Patent number: WO2021252491A1. Assignee: Aligos Therapeutics, Inc., Katholieke Universiteit Leuven. Priority date: 10/06/2020. Publication date: 16/12/2021.