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TEPP-46   Click here for help

GtoPdb Ligand ID: 10555

Synonyms: compound 46 [PMID: 20451379] | ML-265 | ML265 | TEPP46
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: TEPP-46 is an activator of tumour-associated pyruvate kinase M2 (PKM2) [1,4-5]. It promotes formation of the highly active PKM2 tetramer, and reduces cancer cell proliferation by interfering with anabolic metabolism. It is active in a mouse xenograft model [4].

TEPP-46 is commercially available from our sponsors

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 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 130.36
Molecular weight 372.07
XLogP 0.85
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 Nc1cccc(c1)Cn1ncc2c(c1=O)n(C)c1c2sc(c1)S(=O)C
Isomeric SMILES Nc1cccc(c1)Cn1ncc2c(c1=O)n(C)c1c2sc(c1)S(=O)C
InChI InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3
InChI Key ZWKJWVSEDISQIS-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/)
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 46 [PMID: 20451379] | ML-265 | ML265 | TEPP46
Database Links Click here for help
CAS Registry No. 1221186-53-3 (source: PubChem)
ChEMBL Ligand CHEMBL1085588
GtoPdb PubChem SID 404859003
PubChem CID 44246499
Search Google for chemical match using the InChIKey ZWKJWVSEDISQIS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZWKJWVSEDISQIS
UniChem Compound Search for chemical match using the InChIKey ZWKJWVSEDISQIS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZWKJWVSEDISQIS-UHFFFAOYSA-N

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MedChemExpress
TEPP-46 (links to external site)
Cat. No. HY-18657