Erastin - 10mM in DMSO , CAS No.571203-78-6

CAS: 571203-78-6 Cat. No.: E424821 Summenformel: C₃₀H₃₁ClN₄O₄ Molekulargewicht: 547.04 EG-Nummer: 637-217-0

QUALITÄT & REINHEIT 10mM in DMSO

Synonyms

C21478 | EX-A295 | s7242 | BCP27907 | ZJA3NS42T9 | 4(3H)-Quinazolinone, 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-1-piperazinyl]ethyl]-3-(2-ethoxyphenyl)- | A869751 | 5-(o-tolyl)-3H-1,3,4-oxadiazole-2-thione | 2-[1-[4-[2-(4-chlorophenoxy)-1-oxoethyl]-1-piperazi

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Erastin is a cell-permeable piperazinyl-quinazolinone. It interacts with antiporter system Xc-.

Spezifikationen

Synonyme

C21478 | EX-A295 | s7242 | BCP27907 | ZJA3NS42T9 | 4(3H)-Quinazolinone, 2-[1-[4-[2-(4-chlorophenoxy)acetyl]-1-piperazinyl]ethyl]-3-(2-ethoxyphenyl)- | A869751 | 5-(o-tolyl)-3H-1,3,4-oxadiazole-2-thione | 2-[1-[4-[2-(4-chlorophenoxy)-1-oxoethyl]-1-piperazi

Spezifikationen & Reinheit

10mM in DMSO

Biochemische und physiologische Mechanismen

Description:IC50 Value: 0.1 uM (VDAC-2) [1]Erastin is a compound that interacts with VDAC, blocked and reversed mitochondrial depolarization after microtubule destabilizers in intact cells and antagonized tubulin-induced VDAC blockage in planar bilayers.V

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

Pubchem Sid

528773162

Kanonisches Lächeln

CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl

IUPAC Name

2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one

InChIKey

BKQFRNYHFIQEKN-UHFFFAOYSA-N

INCHI

1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3

Isomere SMILES

CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl

WGK Deutschland

3

Molekulargewicht

547.04

Reaxy-Rn

14580272

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14580272&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Phenoxy compounds Phenol ethers Pyrimidones Alkyl aryl ethers Aralkylamines N-alkylpiperazines Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Lactams Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Pyrimidone - N-alkylpiperazine - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyrimidine - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Ether - Amine - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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

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SLC7A11 Tchem Cystine/glutamate transporter (3 Activities)

Discover Target: SLC7A11

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

VDAC2 Tchem Voltage-dependent anion-selective channel protein 2 (1 Activities)

Discover Target: VDAC2

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

A673 (619 Activities)

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Calu-1 (518 Activities)

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HL-60 (67320 Activities)

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HT-1080 (3966 Activities)

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SK-N-MC (815 Activities)

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U2OS (164939 Activities)

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U-937 (7138 Activities)

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A549 (127892 Activities)

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BJ (6930 Activities)

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MIA PaCa-2 (5949 Activities)

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HCT-116 (91556 Activities)

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HOS (906 Activities)

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HepG2 (196354 Activities)

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SK-ES1 (32 Activities)

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LNCaP (8286 Activities)

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HeLa (62764 Activities)

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Liver (3974 Activities)

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VDAC2 Tchem Voltage-dependent anion-selective channel protein 2 (5 Activities)

Discover Target: VDAC2

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

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

MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)

Discover Target: MAPK3

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

SK-LMS-1 (121 Activities)

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SW982 (212 Activities)

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SJSA-1 (970 Activities)

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SW872 (162 Activities)

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C-33-A (287 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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SVR (53 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 547.000 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 546.203 Da
• Monoisotopic Mass: 546.203 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 871.000
• 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