JX 06 - 10mM in DMSO , CAS No.729-46-4

CAS: 729-46-4 Cat. No.: J425695 Fórmula: C₁₀H₁₆N₂O₂S₄ Peso molecular: 324.51 Número EC: 211-980-6

CALIDAD & PUREZA 10mM in DMSO

Synonyms

4-27-00-00313 (Beilstein Handbook Reference) | E75048 | MLS003171519 | BDBM50414944 | Bis(morpholinothiocarbonyl)disulfide | DTXSID4052471 | JX06 | JX-06 | Disulfide, bis(4-morpholinylthioxomethyl) | Bis(4-morpholinothiocarbonyl) disulfide | SMR001875403

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificaciones

Sinónimos

4-27-00-00313 (Beilstein Handbook Reference) | E75048 | MLS003171519 | BDBM50414944 | Bis(morpholinothiocarbonyl)disulfide | DTXSID4052471 | JX06 | JX-06 | Disulfide, bis(4-morpholinylthioxomethyl) | Bis(4-morpholinothiocarbonyl) disulfide | SMR001875403

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Potent and selective pyruvate dehydrogenase kinase (PDK) 1/2/3 inhibitor (IC50values are 49, 101 and 313 nM for PDK1, PDK2 and PDK3, respectively). Exhibits selectivity for PDK1/2/3 over PDK4 and a panel of 323 other kinases. Suppresses A549 lung cancer c

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Tipo de acción

INHIBITOR

Nombres e identificadores

Pubchem Sid

528765020

Sonrisas canónicas

C1COCCN1C(=S)SSC(=S)N2CCOCC2

IUPAC Name

morpholine-4-carbothioylsulfanyl morpholine-4-carbodithioate

InChIKey

KKVYOWPPMNSLCP-UHFFFAOYSA-N

INCHI

1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2

Isómeros SMILES

C1COCCN1C(=S)SSC(=S)N2CCOCC2

Peso molecular

324.51

Reaxy-Rn

276307

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=276307&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Thiuram disulfides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Thiuram disulfides
• Alternative Parents: Morpholines Organic disulfides Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiuram disulfide - Morpholine - Oxazinane - Organic disulfide - Dialkyl ether - Ether - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiuram disulfides. These are organic disulfides that have the general structural formula RN(R')C(=S)SSC(=S)N(R\")R\"', where R-R\"'=alkyl groups.
• 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)

MGLL Tchem Monoglyceride lipase (1 Activities)

Discover Target: MGLL

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

ALDH1A1 Tchem Retinal dehydrogenase 1 (1 Activities)

Discover Target: ALDH1A1

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

ALDH2 Tclin Aldehyde dehydrogenase (509 Activities)

Discover Target: ALDH2

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

PDK2 Tchem Pyruvate dehydrogenase kinase isoform 2 (894 Activities)

Discover Target: PDK2

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)

Discover Target: FBP1

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

PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)

Discover Target: PDK1

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

PDK3 Tchem Pyruvate dehydrogenase kinase isoform 3 (60 Activities)

Discover Target: PDK3

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

PDK4 Tchem Pyruvate dehydrogenase kinase isoform 4 (177 Activities)

Discover Target: PDK4

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

A549 (127892 Activities)

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

HepG2 (196354 Activities)

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

MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

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

SNCA Tchem Alpha-synuclein (10960 Activities)

Discover Target: SNCA

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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

PHGDH Tchem D-3-phosphoglycerate dehydrogenase (883 Activities)

Discover Target: PHGDH

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

TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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

Objetivos asociados (no humanos)

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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

Histoplasma capsulatum (403 Activities)

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

Cryptococcus neoformans (21258 Activities)

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

Candida albicans (78123 Activities)

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

Candida parapsilosis (8521 Activities)

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

Trichomonas vaginalis (2376 Activities)

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

Mus musculus (284745 Activities)

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

Human immunodeficiency virus 1 (70413 Activities)

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

Sporothrix schenckii (1580 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

ddn Putative uncharacterized protein (49 Activities)

Discover Target: ddn

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

Trichophyton mentagrophytes (4846 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 324.500 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 324.009 Da
• Monoisotopic Mass: 324.009 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 274.000
• 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