JG98 - ≥99% , CAS No.1456551-16-8

CAS: 1456551-16-8 Cat. No.: J413598 Peso molecular: 534.54

GRADE & PURITY ≥99%

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 -20°C

Shipped In

Ice chest + Ice pads

Descripción general

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)

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y 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

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ACTIVATOR

Pureza

≥99%

Propiedades del producto

• ALogP: 3.928
• hba_count: 1
• Enlace rotable: 4

Nombres e identificadores

• Pubchem Sid: 504772283
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772283
• Sonrisas canónicas: 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+
• Isómeros SMILES: 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
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

MCF7 (126967 Activities)

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

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

MEF (1005 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 10 mg/mL (18.7 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 8
• DMSO (mM) Solubilidad máxima: 14.966139110263
• Agua (mg/ml) Solubilidad 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