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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 384403680
PubChem CID 138393293
Search Google for chemical match using the InChIKey RIVQMLWSKYAVFY-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey RIVQMLWSKYAVFY-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RIVQMLWSKYAVFY-UHFFFAOYSA-N