MDL-800   Click here for help

GtoPdb Ligand ID: 10123

Compound class: Synthetic organic
Comment: MDL-800 is an allosteric activator of SIRT6 that is active in vitro and in physiological experiments (e.g. tumour xenograft models) [1]. It increases the deacetylase activity of SIRT6 which leads to decreased H3K9 and H3K56 acetyl-lysine marks in cancer cells in vitro and an anti-tumour effect.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 135.4
Molecular weight 623.9
XLogP 5.77
No. Lipinski's rules broken 1
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Canonical SMILES COC(=O)c1cc(ccc1S(=O)(=O)Nc1cc(Br)c(cc1C)F)NS(=O)(=O)c1cc(Cl)cc(c1)Cl
Isomeric SMILES COC(=O)c1cc(ccc1S(=O)(=O)Nc1cc(Br)c(cc1C)F)NS(=O)(=O)c1cc(Cl)cc(c1)Cl
InChI InChI=1S/C21H16BrCl2FN2O6S2/c1-11-5-18(25)17(22)10-19(11)27-35(31,32)20-4-3-14(9-16(20)21(28)33-2)26-34(29,30)15-7-12(23)6-13(24)8-15/h3-10,26-27H,1-2H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 2-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]-5-(3,5-dichlorobenzenesulfonamido)benzoate
Database Links Click here for help
GtoPdb PubChem SID 381118833
PubChem CID 134717374
Search Google for chemical match using the InChIKey FKFQBYBODAKGOA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FKFQBYBODAKGOA
UniChem Compound Search for chemical match using the InChIKey FKFQBYBODAKGOA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FKFQBYBODAKGOA-UHFFFAOYSA-N