OD36   Click here for help

GtoPdb Ligand ID: 10406

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: OD36-induced inhibition of RIPK2 produces anti-inflammatory activity in animal models of inflammatory bowel conditions [1].
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 4
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 60.68
Molecular weight 330.09
XLogP 3.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Clc1cc2OCCOCCNc3nc4c(c(c1)c2)cnn4cc3
Isomeric SMILES Clc1cc2OCCOCCNc3nc4c(c(c1)c2)cnn4cc3
InChI InChI=1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20)
InChI Key KTSDBMVHAKWDRK-UHFFFAOYSA-N
References
1. Tigno-Aranjuez JT, Benderitter P, Rombouts F, Deroose F, Bai X, Mattioli B, Cominelli F, Pizarro TT, Hoflack J, Abbott DW. (2014)
In vivo inhibition of RIPK2 kinase alleviates inflammatory disease.
J Biol Chem, 289 (43): 29651-64. [PMID:25213858]