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)
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Monocarboxylate transporter 4 Hs Inhibitor Inhibition 9.0 pIC50 - 1
pIC50 9.0 (IC50 1x10-9 M) [1]
Description: Determined in a lactate efflux assay in MDA-MB-231 cells