JG98 - 10mM in DMSO , CAS No.1456551-16-8

CAS: 1456551-16-8 Cat. No.: J421679 Fórmula: C₂₄H₂₁Cl₂N₃OS₃ Peso molecular: 534.54

GRADE & PURITY 10mM in DMSO

Synonyms

Thiazolium,2-​[(Z)​-​[(5E)​-​5-​(6-​chloro-​3-​methyl-​2(3H)​-​benzothiazolylidene)​-​3-​ethyl-​4-​oxo-​2-​thiazolidinylidene]​methyl]​-​3-​(phenylmethyl)​-​,chloride (1:1)

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

JG98 JG-98 is an allosteric inhibitor of Hsp70 that binds tightly to a deep pocket that is conserved in members of the Hsp70 family. JG-98 induces classical apoptosis features, including morphological changes consistent with programmed cell death and positive annexin staining. JG-98 exhibits anticancer activity.

Targets

Hsp70

Specifications

Sinónimos

Thiazolium,2-​[(Z)​-​[(5E)​-​5-​(6-​chloro-​3-​methyl-​2(3H)​-​benzothiazolylidene)​-​3-​ethyl-​4-​oxo-​2-​thiazolidinylidene]​methyl]​-​3-​(phenylmethyl)​-​,chloride (1:1)

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

JG-98 is an allosteric inhibitor of Hsp70 that binds tightly to a deep pocket that is conserved in members of the Hsp70 family. JG-98 induces classical apoptosis features, including morphological changes consistent with programmed cell death and positive

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

• ALogP: 3.928
• hba_count: 1
• Ligação rotativa: 4

Nomes e identificadores

• Pubchem Sid: 528764979
• Sorrisos canónicos: CCN1C(=CC2=[N+](C=CS2)CC3=CC=CC=C3)SC(=C4N(C5=C(S4)C=C(C=C5)Cl)C)C1=O.[Cl-]
• IUPAC Name: (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one;chloride
• InChIKey: AUPPGWXGMILTRB-HDPAMLMOSA-M
• INCHI: 1S/C24H21ClN3OS3.ClH/c1-3-28-21(14-20-27(11-12-30-20)15-16-7-5-4-6-8-16)32-22(23(28)29)24-26(2)18-10-9-17(25)13-19(18)31-24;/h4-14H,3,15H2,1-2H3;1H/q+1;/p-1/b24-22+
• SMILES isoméricas: CCN1/C(=C/C2=[N+](C=CS2)CC3=CC=CC=C3)/S/C(=C/4\N(C5=C(S4)C=C(C=C5)Cl)C)/C1=O.[Cl-]
• Peso molecular: 534.54
• Reaxy-Rn: 27149580
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27149580&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Aryl thioethers Benzene and substituted derivatives Aryl chlorides Vinylogous amides Thiazoles Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Organic chloride salts Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-thiazole - 1,2-benzothiazole - 1,3-benzothiazole - Aryl thioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Vinylogous amide - Thiazole - Lactam - Azacycle - Amine - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

Alvos associados (humanos)

MCF7 (126967 Activities)

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

Alvos associados (não humanos)

Mus musculus (284745 Activities)

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MEF (1005 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 8
• DMSO (mM) Solubilidade máxima: 14.966139110263
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 534.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 533.022 Da
• Monoisotopic Mass: 533.022 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 784.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 2

XLogP3