PFKFB3 kinase Inhibitor 69   Click here for help

GtoPdb Ligand ID: 10125

Synonyms: compound 69 [PMID: 30378281] | example 110 [WO2016180537]
Compound class: Synthetic organic
Comment: PFKFB3 kinase Inhibitor 69 is the most potent of a series of compounds designed by Boutard et al. (2018) for potential anti-cancer activity [1]. It is one of the chemical structures claimed in patent WO2016180537A1, namely Example 110 [2]. 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase 3 (PFKFB3) is the ubiquitously expressed and hypoxia-induced isoform of PFK-2, which is an enzyme that catalyses the production of fructose-2,6-bisphosphate, a metabolite that drives aerobic glycolysis and energy production in cancer cells.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 121.46
Molecular weight 446.09
XLogP 4.2
No. Lipinski's rules broken 0
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Canonical SMILES Cc1csc2c1cc(cc2)c1cc(Nc2cnccc2S(=O)(=O)C)cc2c1nccn2
Isomeric SMILES Cc1csc2c1cc(cc2)c1cc(Nc2cnccc2S(=O)(=O)C)cc2c1nccn2
InChI InChI=1S/C23H18N4O2S2/c1-14-13-30-21-4-3-15(9-17(14)21)18-10-16(11-19-23(18)26-8-7-25-19)27-20-12-24-6-5-22(20)31(2,28)29/h3-13,27H,1-2H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 69 [PMID: 30378281] | example 110 [WO2016180537]
Database Links Click here for help
GtoPdb PubChem SID 381118835
PubChem CID 122690758
Search Google for chemical match using the InChIKey CYJRNFFLTBEQSQ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey CYJRNFFLTBEQSQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CYJRNFFLTBEQSQ-UHFFFAOYSA-N