TG11-77   Click here for help

GtoPdb Ligand ID: 10603

Synonyms: compound 20o [PMID: 31904232]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: TG11-77 is reported as a selective, brain-penetrant EP2 receptor antagonist that is suitable for use in models of central nervous system diseases and inflammatory disorders [1]. The hydrochloride salt was used in the majority of testing in [1]. We show the structure for the parent molecule.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 95.59
Molecular weight 400.2
XLogP 3.51
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Cc1cc(Nc2ncc(cn2)C(=O)NCCc2c(C)[nH]c3c2cccc3)nc(c1)C
Isomeric SMILES Cc1cc(Nc2ncc(cn2)C(=O)NCCc2c(C)[nH]c3c2cccc3)nc(c1)C
InChI InChI=1S/C23H24N6O/c1-14-10-15(2)27-21(11-14)29-23-25-12-17(13-26-23)22(30)24-9-8-18-16(3)28-20-7-5-4-6-19(18)20/h4-7,10-13,28H,8-9H2,1-3H3,(H,24,30)(H,25,26,27,29)