compound 18n [PMID: 34382802]   Click here for help

GtoPdb Ligand ID: 11735

Compound class: Synthetic organic
Comment: Compound 18n is a chemical tool that is suitable for exploring the function of monocarboxylate transporter 4 (MCT4: SLC16A3) [1]. MCT4 and its role in lactate modulation is under investigation as a potential mechanistic approach as a novel cancer therapy. Compound 18n is active in vitro and induces the expected pharmacodynamic effects (lactate modulation and antitumour activity) in an in vivo model.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 136.09
Molecular weight 537.08
XLogP 2.58
No. Lipinski's rules broken 0
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Canonical SMILES CCOc1ccc(c2c1cccn2)S(=O)(=O)Nc1ccc(cc1C#Cc1cnc(cc1OC)C(=O)O)Cl
Isomeric SMILES Clc1ccc(c(c1)C#Cc1c(cc(nc1)C(=O)O)OC)NS(=O)(=O)c1ccc(c2cccnc12)OCC
InChI InChI=1S/C26H20ClN3O6S/c1-3-36-22-10-11-24(25-19(22)5-4-12-28-25)37(33,34)30-20-9-8-18(27)13-16(20)6-7-17-15-29-21(26(31)32)14-23(17)35-2/h4-5,8-15,30H,3H2,1-2H3,(H,31,32)
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 458923770
PubChem CID 150189198
Search Google for chemical match using the InChIKey FNBUZGRPJLEIMO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FNBUZGRPJLEIMO
UniChem Compound Search for chemical match using the InChIKey FNBUZGRPJLEIMO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FNBUZGRPJLEIMO-UHFFFAOYSA-N