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
SMILES / InChI / InChIKey
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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)
InChI Key RIVQMLWSKYAVFY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(6-(3-(3-(3-Bromophenyl)ureido)-4-fluorophenoxy)benzo[d]thiazol-2-yl)cyclopropanecarboxamide
Database Links Click here for help
GtoPdb PubChem SID 384403680
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