YTK-2205   Click here for help

GtoPdb Ligand ID: 12281

Synonyms: example 2 [US20210163399A1] | YTK 2205 | YTK2205
Compound class: Synthetic organic
Comment: YTK-2205's chemical structure is claimed in patents as a sequestosome 1 (p62) agonist that may be useful for prevention or management of proteinopathies [2].
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 CDK toolkit. 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 2
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 50.72
Molecular weight 391.21
XLogP 4.12
No. Lipinski's rules broken 1
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.

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Canonical SMILES OCCNCc1ccc(c(c1)OCCc1ccccc1)OCCc1ccccc1
Isomeric SMILES OCCNCc1ccc(OCCc2ccccc2)c(OCCc2ccccc2)c1
InChI InChI=1S/C25H29NO3/c27-16-15-26-20-23-11-12-24(28-17-13-21-7-3-1-4-8-21)25(19-23)29-18-14-22-9-5-2-6-10-22/h1-12,19,26-27H,13-18,20H2
InChI Key RQNGRJHGRKZOEL-UHFFFAOYSA-N
References
1. Kim HY, Yoon HS, Heo AJ, Jung EJ, Ji CH, Mun SR, Lee MJ, Kwon YT, Park JW. (2023)
Mitophagy and endoplasmic reticulum-phagy accelerated by a p62 ZZ ligand alleviates paracetamol-induced hepatotoxicity.
Br J Pharmacol, 180 (9): 1247-1266. [PMID:36479690]
2. Kwon YT, Ji CH, Ganipisetti S, Kim HY, Mun SR, Jung CH, Jung EJ, Sung KE. (2021)
Novel p62 ligand compound, and composition for preventing, ameliorating or treating proteinopathies compring the same.
Patent number: US20210163399A1. Assignee: PROTECH CO Ltd. Priority date: 24/07/2018. Publication date: 03/06/2021.