RIPK3 inhibitor 42   Click here for help

GtoPdb Ligand ID: 10401

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 42 is reported as a selective inhibitor of receptor-interacting protein kinase 3 (RIPK3), that exhibits potent antinecroptotic activity in vitro, and significant anti-inflammatory action in vivo [1]. Structurally it is a derivative of TAK-632.
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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 9
Topological polar surface area 120.59
Molecular weight 540.03
XLogP 4.29
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Nc1cc(ccc1F)Oc1ccc2c(c1)sc(n2)NC(=O)C1CC1)Nc1cccc(c1)Br
Isomeric SMILES O=C(Nc1cc(ccc1F)Oc1ccc2c(c1)sc(n2)NC(=O)C1CC1)Nc1cccc(c1)Br
InChI InChI=1S/C24H18BrFN4O3S/c25-14-2-1-3-15(10-14)27-23(32)28-20-11-16(6-8-18(20)26)33-17-7-9-19-21(12-17)34-24(29-19)30-22(31)13-4-5-13/h1-3,6-13H,4-5H2,(H2,27,28,32)(H,29,30,31)
1. Zhang H, Xu L, Qin X, Chen X, Cong H, Hu L, Chen L, Miao Z, Zhang W, Cai Z et al.. (2019)
N-(7-Cyano-6-(4-fluoro-3-(2-(3-(trifluoromethyl)phenyl)acetamido)phenoxy)benzo[d]thiazol-2-yl)cyclopropanecarboxamide (TAK-632) Analogues as Novel Necroptosis Inhibitors by Targeting Receptor-Interacting Protein Kinase 3 (RIPK3): Synthesis, Structure-Activity Relationships, and in Vivo Efficacy.
J Med Chem, 62 (14): 6665-6681. [PMID:31095385]