Imidazole ketone erastin (PUN30119) - 10mM in DMSO , CAS No.1801530-11-9

CAS: 1801530-11-9 Cat. No.: I422202 Molecular Weight: 655.14

GRADE & PURITY 10mM in DMSO

Synonyms

IKE | IKE4(3H)​-​Quinazolinone,2-​[[4-​[2-​(4-​chlorophenoxy)​acetyl]​-​1-​piperazinyl]​methyl]​-​3-​[5-​[2-​(1H-​imidazol-​1-​yl)​acetyl]​-​2-​(1-​methylethoxy)​phenyl]​-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Imidazole ketone erastin (PUN30119) Imidazole ketone erastin (PUN30119, IKE) is a potent, selective, and metabolically stable system xc– inhibitor and inducer of ferroptosis .

Targets

Ferroptosis ; system xc–

In vitro

Imidazole ketone erastin (IKE) is an erastin analog with nanomolar potency, high metabolic stability, and intermediate water solubility. Its treatment potently reduces DLBCL cell number.

Cell Research(from reference)

Cell lines：DLBCL cell line 

Concentrations：0-100 μM 

Incubation Time：24 h 

Specifications

Synonyms

IKE | IKE4(3H)​-​Quinazolinone, 2-​[[4-​[2-​(4-​chlorophenoxy)​acetyl]​-​1-​piperazinyl]​methyl]​-​3-​[5-​[2-​(1H-​imidazol-​1-​yl)​acetyl]​-​2-​(1-​methylethoxy)​phenyl]​-

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Imidazole ketone erastin (PUN30119, IKE) is a potent, selective, and metabolically stable system xc– inhibitor and inducer of ferroptosis.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 4.057
• hba_count: 7
• Rotatable Bond: 11

Names and Identifiers

• Canonical Smiles: CC(C)OC1=C(C=C(C=C1)C(=O)CN2C=CN=C2)N3C(=NC4=CC=CC=C4C3=O)CN5CCN(CC5)C(=O)COC6=CC=C(C=C6)Cl
• IUPAC Name: 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-imidazol-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
• InChIKey: PSPXJPWGVFNGQI-UHFFFAOYSA-N
• INCHI: 1S/C35H35ClN6O5/c1-24(2)47-32-12-7-25(31(43)20-40-14-13-37-23-40)19-30(32)42-33(38-29-6-4-3-5-28(29)35(42)45)21-39-15-17-41(18-16-39)34(44)22-46-27-10-8-26(36)9-11-27/h3-14,19,23-24H,15-18,20-22H2,1-2H3
• Isomeric SMILES: CC(C)OC1=C(C=C(C=C1)C(=O)CN2C=CN=C2)N3C(=NC4=CC=CC=C4C3=O)CN5CCN(CC5)C(=O)COC6=CC=C(C=C6)Cl
• Molecular Weight: 655.14
• Reaxy-Rn: 28384661
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28384661&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Quinazolines Phenoxy compounds Phenol ethers Aryl alkyl ketones Benzoyl derivatives Alkyl aryl ethers Pyrimidones Aralkylamines N-alkylpiperazines Chlorobenzenes N-substituted imidazoles Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Lactams Azacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Quinazoline - Benzoyl - Phenoxy compound - Phenol ether - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Alkyl aryl ether - Pyrimidone - N-alkylpiperazine - Aralkylamine - Aryl halide - N-substituted imidazole - Benzenoid - 1,4-diazinane - Monocyclic benzene moiety - Piperazine - Pyrimidine - Aryl chloride - Azole - Imidazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Lactam - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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)

SLC7A11 Tchem Cystine/glutamate transporter (1 Activities)

Discover Target: SLC7A11

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

Liver (3974 Activities)

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SLC7A11 Tchem Cystine/glutamate transporter (150 Activities)

Discover Target: SLC7A11

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

DOHH-2 (352 Activities)

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SU-DHL-6 (338 Activities)

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SU-DHL10 (113 Activities)

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SU-DHL-16 (6 Activities)

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SU-DHL-2 (105 Activities)

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Associated Targets(non-human)

Plasma (328 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 152.639130567512
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 655.100 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 654.236 Da
• Monoisotopic Mass: 654.236 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1