DuP-697 es un miembro de los heterociclos diarilo vicinales y un inhibidor de la COX-2 potente, irreversible, selectivo y activo por vía oral (IC50 de 10 nM y 800 nM para la COX-2 y la COX-1 humanas, respectivamente). El DuP-697 ejerce efectos antiproliferativos (IC50 de 42,8 nM), antiangiogénicos y apoptóticos en células de cáncer colorrectal HT29. El DuP-697 inhibe la síntesis de prostaglandinas y tiene efectos antiinflamatorios, anticancerígenos y antipiréticos.

Especificaciones

Sinónimos

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Inhibidor potente y selectivo de la ciclooxigenasa-2 (valores IC50 de 10 y 800 nM para COX-2 y COX-1 respectivamente). Inhibe la síntesis de prostaglandinas y es antiinflamatorio in vivo. Activo por vía oral.

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Tipo de acción

ACTIVATOR

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

508810524

Sonrisas canónicas

CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F

IUPAC Name

5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene

InChIKey

AJFTZWGGHJXZOB-UHFFFAOYSA-N

INCHI

1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3

Isómeros SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F

Peso molecular

411.3

Reaxy-Rn

7386072

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7386072&ln=

Datos avanzados

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Clase Benzene and substituted derivatives
    - Subclass Benzenesulfonyl compounds

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Benzenesulfonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonyl compounds
Alternative Parents	2,3,5-trisubstituted thiophenes Fluorobenzenes Aryl fluorides Aryl bromides Sulfones Heteroaromatic compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzenesulfonyl group - 2,3,5-trisubstituted thiophene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Heteroaromatic compound - Sulfone - Sulfonyl - Thiophene - Organoheterocyclic compound - Organofluoride - Organobromide - Organohalogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
External Descriptors	thiophenes
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

Estructura 3D

Objetivos asociados (humanos)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (1 Activities)

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PTGS1 Tclin Prostaglandin G/H synthase 1 (9 Activities)

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PTGS2 Tclin Prostaglandin G/H synthase 2 (21 Activities)

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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HUVEC (11049 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 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)

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

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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

PTGS2 Tclin Cyclooxygenase (1258 Activities)

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

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

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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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Canis familiaris (36305 Activities)

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Rattus norvegicus (775804 Activities)

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lef Anthrax lethal factor (7585 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number	Certificate Type	Fecha	Articulo
D2321947	Certificate of Analysis	Mar 20, 2023	D287247
D2321952	Certificate of Analysis	Mar 20, 2023	D287247
D2321981	Certificate of Analysis	Mar 20, 2023	D287247
D2321982	Certificate of Analysis	Mar 20, 2023	D287247
D2321989	Certificate of Analysis	Mar 20, 2023	D287247

Propiedades químicas y físicas

Solubilidad	Solvent:DMSO, Max Conc. mg/mL: 41.13, Max Conc. mM: 100
Peso molecular	411.300 g/mol
XLogP3	5.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	409.945 Da
Monoisotopic Mass	409.945 Da
Topological Polar Surface Area	70.800 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	491.000
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

Preguntas frecuentes y artículos

Lipid Regulatory Mechanisms in Inflammation and Immune Responses

Categories: Technical Articles: Reagent Chemistry, Synthesis & Bioscience Guides

Tags:

Lipid metabolism Cholesterol arachidonic acid Inflammatory Response Immune Regulation Prostaglandins Leukotrienes Sphingolipids Lipid Droplets Inflammation Resolution

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DuP 697 - ≥98% , CAS No.88149-94-4

Descripción general

Especificaciones

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