PFK15   Click here for help

GtoPdb Ligand ID: 9562

Synonyms: PFK-015
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PFK15 is a small molecule inhibitor of the metabolic sugar phosphatase PFKFB3 initially investigated for anti-cancer effects [1], and more recently predicted to be of clinical benefit in the management of joint destruction in rheumatoid arthritis [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 42.85
Molecular weight 260.09
XLogP 2.79
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1ccncc1)C=Cc1ccc2c(n1)cccc2
Isomeric SMILES O=C(c1ccncc1)C=Cc1ccc2c(n1)cccc2
InChI InChI=1S/C17H12N2O/c20-17(14-9-11-18-12-10-14)8-7-15-6-5-13-3-1-2-4-16(13)19-15/h1-12H
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Compound class Synthetic organic
IUPAC Name Click here for help
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Database Links Click here for help
BindingDB Ligand 50445946
ChEMBL Ligand CHEMBL3105836
GtoPdb PubChem SID 336446948
PubChem CID 25142799
Search Google for chemical match using the InChIKey UJJUKZPBUMCSJZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UJJUKZPBUMCSJZ
UniChem Compound Search for chemical match using the InChIKey UJJUKZPBUMCSJZ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UJJUKZPBUMCSJZ-UHFFFAOYSA-N

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PFK 15 (links to external site)
Cat. No. 5339