compound 10 [PMID: 34279934]   Click here for help

GtoPdb Ligand ID: 11689

Compound class: Synthetic organic
Comment: Compound 10 is an analogue of etoricoxib [1], that was designed to deliver a gut-restricted, selective COX-2 inhibitor for potential chemoprevention of colorectal cancer. Unfortunately, residual systemic COX-2 inhibition appeared to account for the in vivo inhibition of adenoma progression and increased survival in a rodent model of COX-2-mediated colorectal cancer.
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 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 114.33
Molecular weight 409.16
XLogP 3.65
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCCOc1nc(OCC(O)(C)C)c(cc1CO)c1ccc(cc1)S(=O)(=O)C
Isomeric SMILES O=S(=O)(c1ccc(cc1)c1c(OCC(O)(C)C)nc(OCCC)c(CO)c1)C
InChI InChI=1S/C20H27NO6S/c1-5-10-26-18-15(12-22)11-17(19(21-18)27-13-20(2,3)23)14-6-8-16(9-7-14)28(4,24)25/h6-9,11,22-23H,5,10,12-13H2,1-4H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 442878715
PubChem CID 156587566
Search Google for chemical match using the InChIKey MIGCLPHEGAEITL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MIGCLPHEGAEITL
UniChem Compound Search for chemical match using the InChIKey MIGCLPHEGAEITL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MIGCLPHEGAEITL-UHFFFAOYSA-N