6E11   Click here for help

GtoPdb Ligand ID: 9749

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 6E11 is a non-ATP competitive, small molecule, selective inhibitor of the necroptosis-related enzyme receptor interacting serine/threonine kinase 1 (RIPK1) [1]. It was identified using a phenotypic cell-based assay designed to detect the ability of test compounds to inhibit TNF-driven necrotic death. Although 6E11 is less potent than necrostatin-1s in vitro, it provides a novel core for structural optimization.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 85.22
Molecular weight 392.13
XLogP 3.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2OC(O)(CC(=O)c2c(c1)O)c1ccc(cc1)OCc1ccccc1
Isomeric SMILES COc1cc2OC(O)(CC(=O)c2c(c1)O)c1ccc(cc1)OCc1ccccc1
InChI InChI=1S/C23H20O6/c1-27-18-11-19(24)22-20(25)13-23(26,29-21(22)12-18)16-7-9-17(10-8-16)28-14-15-5-3-2-4-6-15/h2-12,24,26H,13-14H2,1H3
InChI Key OUAZLWHOOTXVCE-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-(benzyloxy)phenyl]-2,5-dihydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Database Links Click here for help
GtoPdb PubChem SID 354702222
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