compound 27 [PMID: 24900635]   Click here for help

GtoPdb Ligand ID: 10133

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 27 is a potent inhibitor of receptor interacting serine/threonine kinase 1 (RIPK1) [1]. It is a type II inhibitor that is active against the DLG-out inactive conformation of the enzyme.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 106.07
Molecular weight 431.1
XLogP 3.81
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Nc1cc(ccc1F)C(F)(F)F)Nc1ccc(cc1)c1coc2c1c(N)ncn2
Isomeric SMILES O=C(Nc1cc(ccc1F)C(F)(F)F)Nc1ccc(cc1)c1coc2c1c(N)ncn2
InChI InChI=1S/C20H13F4N5O2/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
1. Harris PA, Bandyopadhyay D, Berger SB, Campobasso N, Capriotti CA, Cox JA, Dare L, Finger JN, Hoffman SJ, Kahler KM et al.. (2013)
Discovery of Small Molecule RIP1 Kinase Inhibitors for the Treatment of Pathologies Associated with Necroptosis.
ACS Med Chem Lett, 4 (12): 1238-43. [PMID:24900635]