SZM679   Click here for help

GtoPdb Ligand ID: 12311

Synonyms: SZM-679
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: SZM679 is a receptor-interacting protein kinase 1 (RIPK1)-selective inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 134.86
Molecular weight 591.09
XLogP 4.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cc(ccc1F)Oc1cc2sc(nc2cc1F)NC(=O)C1CC(=O)C1)Cc1cccc(c1)OC(F)(F)F
Isomeric SMILES O=C(C1CC(=O)C1)Nc1nc2cc(F)c(Oc3ccc(F)c(NC(=O)Cc4cccc(OC(F)(F)F)c4)c3)cc2s1
InChI InChI=1S/C27H18F5N3O5S/c28-18-5-4-16(10-20(18)33-24(37)7-13-2-1-3-17(6-13)40-27(30,31)32)39-22-12-23-21(11-19(22)29)34-26(41-23)35-25(38)14-8-15(36)9-14/h1-6,10-12,14H,7-9H2,(H,33,37)(H,34,35,38)
InChI Key OFQHMPFSITXRSS-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel