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
Classification
Compound class Synthetic organic
IUPAC Name
5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
Synonyms
methyl-thiohydantoin-tryptophan | MTH-DL-tryptophan | MTH-trp | nec-1 | Necrostatin 1
Database Links
BindingDB Ligand 36371
ChEMBL Ligand CHEMBL195008
GtoPdb PubChem SID 354702223
PubChem CID 2828334
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Tocris
Necrostatin-1
Cat. No. 2324