SZM594   Click here for help

GtoPdb Ligand ID: 10388

Compound class: Synthetic organic
Comment: SZM594 is a dual RIPK1/RIPK3 inhibitor that blocks necroptosis [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 108.56
Molecular weight 529.11
XLogP 4.74
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Nc1cc(ccc1F)Oc1ccc2c(c1)sc(n2)NC(=O)C1CC1)Cc1cccc(c1)C(F)(F)F
Isomeric SMILES O=C(Nc1cc(ccc1F)Oc1ccc2c(c1)sc(n2)NC(=O)C1CC1)Cc1cccc(c1)C(F)(F)F
InChI InChI=1S/C26H19F4N3O3S/c27-19-8-6-17(12-21(19)31-23(34)11-14-2-1-3-16(10-14)26(28,29)30)36-18-7-9-20-22(13-18)37-25(32-20)33-24(35)15-4-5-15/h1-3,6-10,12-13,15H,4-5,11H2,(H,31,34)(H,32,33,35)
Bioactivity Comments
SZM594 inhibits TSZ‐induced necroptosis in HT‐29 cells with an EC50 of 170 nM [1]. TSZ is a mixture of TNFα, a Smac mimetic, and the caspase inhibitor z‐VAD‐FMK that is used to induce necroptosis.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
receptor interacting serine/threonine kinase 3 Hs Inhibitor Inhibition 7.1 pKd - 1
pKd 7.1 (Kd 7.7x10-8 M) [1]
Description: Determined in a KINOMEscan assay.
receptor interacting serine/threonine kinase 1 Hs Inhibitor Inhibition 7.0 pKd - 1
pKd 7.0 (Kd 9.7x10-8 M) [1]
Description: Determined in a KINOMEscan assay.
B-Raf proto-oncogene, serine/threonine kinase Hs Inhibitor Inhibition 6.5 pIC50 - 1
pIC50 6.5 (IC50 3.22x10-7 M) [1]
Description: Determined in a Latha screen assay.