necrostatin-1   

GtoPdb Ligand ID: 9750

Synonyms: methyl-thiohydantoin-tryptophan | MTH-DL-tryptophan | MTH-trp | nec-1 | Necrostatin 1
Compound class: Synthetic organic
Comment: Necrostatin-1 is an inhibitor of necroptosis [2]. It inhibits RIPK1 [1] and IDO [4] enzyme activities [5].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 80.22
Molecular weight 259.08
XLogP 1.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES S=C1NC(C(=O)N1C)Cc1c[nH]c2c1cccc2
Isomeric SMILES S=C1NC(C(=O)N1C)Cc1c[nH]c2c1cccc2
InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
InChI Key TXUWMXQFNYDOEZ-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
indoleamine 2,3-dioxygenase 1 Hs Inhibitor Inhibition 4.9 pKi - 3
pKi 4.9 (Ki 1.16x10-5 M) [3]
Description: Using a purified recombinant human IDO enzyme for in vitro>/i> assays.
receptor interacting serine/threonine kinase 1 Hs Inhibitor Inhibition 6.3 pIC50 - 1
pIC50 6.3 (IC50 4.9x10-7 M) [1]
Description: Measuring inhibition of cellular necrosis in TNFα-treated FADD-deficient Jurkat cells.