TH5487   Click here for help

GtoPdb Ligand ID: 10184

Synonyms: TH-5487
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: TH5487 is a selective, active-site inhibitor of 8-oxoguanine DNA glycosylase (OGG1) [2]. OGG1 repairs 8-hydroxy-2′-deoxyguanosine (8-oxoG) DNA defects that can be induced by reactive oxygen species (ROS) at sites of inflammation. TH5487 inhibits OGG1-mediated proinflammatory activity in allergic states. In a mouse model of allergic airway inflammation TH5487 reduced NF-κB-mediated expression of proinflammatory cytokines/chemokines and inhibited immune cell recruitment into the lungs with an associated reduction in goblet cell hyperplasia and mucus production [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 70.13
Molecular weight 539.97
XLogP 3.86
No. Lipinski's rules broken 0
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Canonical SMILES Ic1ccc(cc1)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2Br
Isomeric SMILES Ic1ccc(cc1)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2Br
InChI InChI=1S/C19H18BrIN4O2/c20-15-2-1-3-16-17(15)23-19(27)25(16)14-8-10-24(11-9-14)18(26)22-13-6-4-12(21)5-7-13/h1-7,14H,8-11H2,(H,22,26)(H,23,27)