Necrostatin-1 - ≥95% , CAS No.64419-92-7

CAS: 64419-92-7 Cat. No.: N276209 Molecular Weight: 245.3

GRADE & PURITY ≥95%

Synonyms

5-(Indole-3-yl)methyl-2-thioxo-imidazolidin-4-one | Nec-1i | 5-(1H-Indol-3-ylmethyl)-2-thioxo-imidazolidin-4-one | 5-(1H-Indol-3-ylmethyl)-2-thioxo-4-imidazolidinone # | BDBM50519639 | 5-(1H-Indol-3-ylmethyl)-2-thioxo-4-imidazolidinone | DTXSID10418692 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Store at +4°C. The product can be stored for up to 12 months.

Specifications

Synonyms

5-(Indole-3-yl)methyl-2-thioxo-imidazolidin-4-one | Nec-1i | 5-(1H-Indol-3-ylmethyl)-2-thioxo-imidazolidin-4-one | 5-(1H-Indol-3-ylmethyl)-2-thioxo-4-imidazolidinone # | BDBM50519639 | 5-(1H-Indol-3-ylmethyl)-2-thioxo-4-imidazolidinone | DTXSID10418692 |

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Cell-permeable N-demethylated thiohydantoin analog of Necrostatin-1 (Nec-1) without antinecroptotic properties; serves as an inactive control.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)CC3C(=O)NC(=S)N3
• IUPAC Name: 5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
• InChIKey: MPLRRPKKFHUEEL-UHFFFAOYSA-N
• INCHI: 1S/C12H11N3OS/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)CC3C(=O)NC(=S)N3
• Molecular Weight: 245.3
• Reaxy-Rn: 242432
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=242432&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: 3-alkylindoles Substituted pyrroles Imidazolidinones Benzenoids Heteroaromatic compounds Thioureas Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Imidazolidinone - Substituted pyrrole - Benzenoid - Pyrrole - Imidazolidine - Heteroaromatic compound - Thiourea - Organoheterocyclic compound - Azacycle - Carbonyl group - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

IDO1 Tchem Indoleamine 2,3-dioxygenase 1 (1 Activities)

Discover Target: IDO1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Jurkat (10389 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Molecular Weight: 245.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 245.062 Da
• Monoisotopic Mass: 245.062 Da
• Topological Polar Surface Area: 89.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 347.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yao Li, Jie Wang, Yaru Li, Jiajia Luo, Fang Liu, Tiantian Chen, Yuting Ji, Hong Yang, Zheng Wang, Yanjun Zhao.  (2023)  Attenuating Uncontrolled Inflammation by Radical Trapping Chiral Polymer Micelles.  ACS Nano,      [PMID:37352508] [10.1021/acsnano.2c12356]

2. Lei Shu, Peili Luo, Chuanyu Ren, Ziwei Lai, Xuejuan Zhang, Chuanbin Wu, Xin Pan, Zhengwei Huang.  (2025)  Inhalable Fibroin Hybrid Liposomes for the Targeted Treatment of Lung Adenocarcinoma via Autophagy-Enhanced Ferroptosis.  ACS Nano,      [PMID:40878028] [10.1021/acsnano.5c09493]