TG6-129   Click here for help

GtoPdb Ligand ID: 9283

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: TG6-129 is a selective prostanoid EP2 receptor antagonist probe [1]. As it does not the blood brain barrier it is a useful tool for investigating peripheral anti-inflammatory mechanisms of EP2 antagonism. Peripherally acting EP2 antagonists are being investigated for clinical potential in chronic inflammatory diseases such as rheumatoid arthritis and chronic obstructive pulmonary disease (COPD).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 181.79
Molecular weight 491.06
XLogP 4.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCc1nnc(s1)NS(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)C=Cc1ccc(cc1)F
Isomeric SMILES CCc1nnc(s1)NS(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)/C=C/c1ccc(cc1)F
InChI InChI=1S/C20H18FN5O3S3/c1-2-18-24-25-20(31-18)26-32(28,29)16-10-8-15(9-11-16)22-19(30)23-17(27)12-5-13-3-6-14(21)7-4-13/h3-12H,2H2,1H3,(H,25,26)(H2,22,23,27,30)/b12-5+
InChI Key SYSMVOANBVDZNG-LFYBBSHMSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
BindingDB Ligand 53793
ChEMBL Ligand CHEMBL1372836
GtoPdb PubChem SID 318164802
PubChem CID 1987175
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