DASA-58   Click here for help

GtoPdb Ligand ID: 10556

Synonyms: compound 1 [PMID: 21958545] | DASA58 | ML-203 | ML203
PDB Ligand
Compound class: Synthetic organic
Comment: DASA-58 is an activator of tumour-associated pyruvate kinase M2 (PKM2) [2]. PKM2 activation has potential to interfere with the anabolic metabolic pathway that is utilised by cancer cells to maintain high levels of proliferation. Like TEPP-46, DASA-58 promotes formation of highly active PKM2 tetramers and suppresses tumour expansion in vivo [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 136
Molecular weight 453.1
XLogP 0.69
No. Lipinski's rules broken 0
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Canonical SMILES Nc1cccc(c1)S(=O)(=O)N1CCCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2
Isomeric SMILES Nc1cccc(c1)S(=O)(=O)N1CCCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChI InChI=1S/C19H23N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1,3-6,13-14H,2,7-12,20H2
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 1 [PMID: 21958545] | DASA58 | ML-203 | ML203
Database Links Click here for help
BindingDB Ligand 50361557
CAS Registry No. 1203494-49-8 (source: PubChem)
ChEMBL Ligand CHEMBL1089334
GtoPdb PubChem SID 404859004
PubChem CID 44543605
Search Google for chemical match using the InChIKey GMHIOMMKSMSRLY-UHFFFAOYSA-N
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UniChem Connectivity Search for chemical match using the InChIKey GMHIOMMKSMSRLY-UHFFFAOYSA-N