necrostatin-1s   Click here for help

GtoPdb Ligand ID: 9751

Synonyms: 7-Cl-O-Nec-1 [1] | nec-1s | necrostatin 2 racemate
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Necrostatin-1s is a more stable analogue of necrostatin-1, that is more appropriate for in vivo investigations [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 65.2
Molecular weight 277.06
XLogP 1.95
No. Lipinski's rules broken 0
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Canonical SMILES CN1C(=O)C(NC1=O)Cc1c[nH]c2c1cccc2Cl
Isomeric SMILES CN1C(=O)C(NC1=O)Cc1c[nH]c2c1cccc2Cl
InChI InChI=1S/C13H12ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)
1. Berger SB, Harris P, Nagilla R, Kasparcova V, Hoffman S, Swift B, Dare L, Schaeffer M, Capriotti C, Ouellette M et al.. (2015)
Characterization of GSK'963: a structurally distinct, potent and selective inhibitor of RIP1 kinase.
Cell Death Discov, 1: 15009. [PMID:27551444]
2. Delcommenne M, Tan C, Gray V, Rue L, Woodgett J, Dedhar S. (1998)
Phosphoinositide-3-OH kinase-dependent regulation of glycogen synthase kinase 3 and protein kinase B/AKT by the integrin-linked kinase.
Proc Natl Acad Sci USA, 95 (19): 11211-6. [PMID:9736715]
3. Vandenabeele P, Grootjans S, Callewaert N, Takahashi N. (2013)
Necrostatin-1 blocks both RIPK1 and IDO: consequences for the study of cell death in experimental disease models.
Cell Death Differ, 20 (2): 185-7. [PMID:23197293]