NSC59984 - ≥98% , CAS No.803647-40-7

CAS: 803647-40-7 Cat. No.: N413909 Peso molecular: 265.27 Número EC: 110-425-4

GRADE & PURITY ≥98%

Synonyms

(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one | 1-Methyl-4-[3-(5-nitro-2-furanyl)-1-oxo-2-propenyl]-piperazine, MLS000737358 | 1-(4-Methyl-1-piperazinyl)-3-(5-nitro-2-furanyl)-2-propen-1-one | (E)-1-(4-Methylpiperazin-1-yl)-3-(5-nitr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

NSC59984 NSC59984 is a p53 pathway activator via induction of mutant p53 protein degradation and p73 activation.

Targets

p53

In vitro

NSC59984 specifically restores p53 pathway signaling and induces p73-dependent cell death in mutant p53-expressing human colorectal cancer cells. NSC59984 also induces cell death in a panel of cancer cell lines bearing different p53 mutations with little or no genotoxicity in normal cells.

In vivo

In nude mice bearing DLD-1 xenograft tumors, NSC59984 (45 mg/kg, i.p.) significantly represses tumor growth in a p73-dependent manner.

Cell Research(from reference)

Cell lines：SW480, DLD-1, HCT116, p53- HCT116, MRC5, Hop92, RXF393 and Wi38 cells 

Concentrations：~100 μM 

Incubation Time：72 h 

Specifications

Sinónimos

(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one | 1-Methyl-4-[3-(5-nitro-2-furanyl)-1-oxo-2-propenyl]-piperazine, MLS000737358 | 1-(4-Methyl-1-piperazinyl)-3-(5-nitro-2-furanyl)-2-propen-1-one | (E)-1-(4-Methylpiperazin-1-yl)-3-(5-nitr

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

NSC59984 is a p53 pathway activator via induction of mutant p53 protein degradation and p73 activation.

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.

Pureza

≥98%

Propiedades del producto

• ALogP: 1.083
• hba_count: 2
• Enlace rotable: 3

Nombres e identificadores

• Pubchem Sid: 504763683
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763683
• Sonrisas canónicas: CN1CCN(CC1)C(=O)C=CC2=CC=C(O2)[N+](=O)[O-]
• IUPAC Name: (E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
• InChIKey: QKTRIGNWBRHBFV-DUXPYHPUSA-N
• INCHI: 1S/C12H15N3O4/c1-13-6-8-14(9-7-13)11(16)4-2-10-3-5-12(19-10)15(17)18/h2-5H,6-9H2,1H3/b4-2+
• Isómeros SMILES: CN1CCN(CC1)C(=O)/C=C/C2=CC=C(O2)[N+](=O)[O-]
• Peso molecular: 265.27
• Reaxy-Rn: 23168621
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23168621&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Furans
      • Subclass Nitrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Furans
• Subclass: Nitrofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrofurans
• Alternative Parents: Nitroaromatic compounds N-methylpiperazines Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-nitrofuran - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Oxacycle - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrofurans. These are compounds containing a furan ring which bears a nitro 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

Objetivos asociados (humanos)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

BJ (6930 Activities)

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HepG2 (196354 Activities)

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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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

Discover Target: APOBEC3F

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

Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Giardia (1682 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 53 mg/mL (199.79 mM); Ethanol: 53 mg/mL (199.79 mM); Water: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 53
• DMSO (mM) Solubilidad máxima: 199.7964338
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 265.260 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 265.106 Da
• Monoisotopic Mass: 265.106 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1