GSK484   Click here for help

GtoPdb Ligand ID: 13705

Synonyms: GSK-484 | MMV-1793192 | MMV1793192
Antimalarial Ligand
Compound class: Synthetic organic
Comment: This GSK484 (MMV1793192) is an orally bioavailable compound with antimalarial activity [1]. It is intended for the treatment of uncomplicated malaria with potential for resistance management. The mechanism of action of GSK484 is not fully resolved.
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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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 C1CC(C1)(CNC(=O)C2=CC=C(C=C2)C3=NC(=CN=C3)C4=CC(=CN=C4)F)N
Isomeric SMILES NC1(CNC(=O)C2=CC=C(C=C2)C3=CN=CC(=N3)C4=CC(F)=CN=C4)CCC1
InChI InChI=1S/C21H20FN5O/c22-17-8-16(9-24-10-17)19-12-25-11-18(27-19)14-2-4-15(5-3-14)20(28)26-13-21(23)6-1-7-21/h2-5,8-12H,1,6-7,13,23H2,(H,26,28)
InChI Key KBWALKPJRNYOBZ-UHFFFAOYSA-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. Siqueira-Neto JL, Wicht KJ, Chibale K, Burrows JN, Fidock DA, Winzeler EA. (2023)
Antimalarial drug discovery: progress and approaches.
Nat Rev Drug Discov, 22 (10): 807-826. [PMID:37652975]