PN10   Click here for help

GtoPdb Ligand ID: 10089

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PN10 is a ponatinib/necrostatin hybrid molecule that inhibits RIPK1-driven necroptosis [1]. The compound retains most of ponatinib's in vivo activity, but with improved selectivity conferred by the necrostatin component.
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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 7
Topological polar surface area 95.39
Molecular weight 550.19
XLogP 6.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C1NC(C(=O)N1CCCCc1ccc(c(c1)C#Cc1cnc2n1nccc2)C)Cc1c[nH]c2c1cccc2Cl
Isomeric SMILES O=C1NC(C(=O)N1CCCCc1ccc(c(c1)C#Cc1cnc2n1nccc2)C)Cc1c[nH]c2c1cccc2Cl
InChI InChI=1S/C31H27ClN6O2/c1-20-10-11-21(16-22(20)12-13-24-19-33-28-9-5-14-35-38(24)28)6-2-3-15-37-30(39)27(36-31(37)40)17-23-18-34-29-25(23)7-4-8-26(29)32/h4-5,7-11,14,16,18-19,27,34H,2-3,6,15,17H2,1H3,(H,36,40)
InChI Key ZQSZVECJMJELSV-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
5-[(7-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]butyl]imidazolidine-2,4-dione
Database Links Click here for help
GtoPdb PubChem SID 381118799
PubChem CID 90448438
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