TG6-129   

GtoPdb Ligand ID: 9283

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).
2D Structure
Click here for structure editor
Physico-chemical Properties
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
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
Compound class Synthetic organic
Comments
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).
Database Links
BindingDB Ligand 53793
ChEMBL Ligand CHEMBL1372836
GtoPdb PubChem SID 318164802
PubChem CID 1987175
Search Google for chemical match using the InChIKey SYSMVOANBVDZNG-LFYBBSHMSA-N
Search Google for chemicals with the same backbone SYSMVOANBVDZNG
Search UniChem for chemical match using the InChIKey SYSMVOANBVDZNG-LFYBBSHMSA-N
Search UniChem for chemicals with the same backbone SYSMVOANBVDZNG