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
SMILES / InChI / InChIKey
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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)
InChI Key WIKGAEMMNQTUGL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione
Synonyms Click here for help
7-Cl-O-Nec-1 [1] | nec-1s | necrostatin 2 racemate
Database Links Click here for help
ChEMBL Ligand CHEMBL381230
GtoPdb PubChem SID 354702224
PubChem CID 643953
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SynPHARM 84743 (in complex with receptor interacting serine/threonine kinase 1)