BAY-8002   Click here for help

GtoPdb Ligand ID: 10405

Synonyms: BAY8002
PDB Ligand
Compound class: Synthetic organic
Comment: BAY-8002 inhibits lactate transport via the monocarboxylate transporter 1 (MCT1: SLC16A1) [1]. [3H]-BAY-8002 binds to MCT1 with a Kd of 7.9 nM.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 108.92
Molecular weight 415.03
XLogP 4.63
No. Lipinski's rules broken 0
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Canonical SMILES Clc1ccc(cc1C(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
Isomeric SMILES Clc1ccc(cc1C(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChI InChI=1S/C20H14ClNO5S/c21-17-11-10-14(28(26,27)13-6-2-1-3-7-13)12-16(17)19(23)22-18-9-5-4-8-15(18)20(24)25/h1-12H,(H,22,23)(H,24,25)
1. Quanz M, Bender E, Kopitz C, Grünewald S, Schlicker A, Schwede W, Eheim A, Toschi L, Neuhaus R, Richter C et al.. (2018)
Preclinical Efficacy of the Novel Monocarboxylate Transporter 1 Inhibitor BAY-8002 and Associated Markers of Resistance.
Mol Cancer Ther, 17 (11): 2285-2296. [PMID:30115664]