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Prueba documental

Citado en 0 publicaciones revisadas por pares sobre cromatografía, síntesis orgánica y reacciones de acoplamiento cruzado.

Descripción general

TPBM is a potent estrogen receptor α (ERα) inhibitor with an IC50 value of 9 μM for 17β-estradiol (E2)-ERα. TPBM reduces E2·ERα recruitment to an endogenous estrogen-responsive gene. TPBM inhibits E2-dependent growth of ERα-positive cancer cells (IC50=5 μM). TPBM is not toxic to cells and does not affect estrogen-independent cell growth.

Especificaciones

Sinónimos

Especificaciones y pureza

≥97%

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

INHIBITOR

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

528767428

Sonrisas canónicas

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CSCC3=CC=CC=C3

IUPAC Name

8-(benzylsulfanylmethyl)-1,3-dimethyl-7H-purine-2,6-dione

InChIKey

FEHAMBYTUPDFJE-UHFFFAOYSA-N

INCHI

1S/C15H16N4O2S/c1-18-13-12(14(20)19(2)15(18)21)16-11(17-13)9-22-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,16,17)

Isómeros SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CSCC3=CC=CC=C3

WGK Alemania

PubChem CID

262425

Peso molecular

316.38

Documentación

📋 Hoja de datos de seguridad (SDS)

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<<<<<<< HEAD Descargar SDS → ======= Descargar SDS → >>>>>>> release248-p3

✅ Certificado de análisis (COA)

Datos de calidad específicos del lote. Introduzca su número de lote para obtener el COA exacto.

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📊 Ficha técnica

Resumen de referencia rápida de las especificaciones y aplicaciones del producto.

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🔬 Hoja de especificaciones

Atributos de calidad completos y criterios de aceptación para esta calidad.

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Datos avanzados

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Clase Imidazopyrimidines
    - Subclass Purines and purine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Imidazopyrimidines
Subclass	Purines and purine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Xanthines
Alternative Parents	6-oxopurines Alkaloids and derivatives Pyrimidones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Imidazoles Ureas Lactams Sulfenyl compounds Azacyclic compounds Dialkylthioethers Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Thioether - Dialkylthioether - Azacycle - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
External Descriptors	Not available
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)

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

A498 (42825 Activities)

Lot Number	Certificate Type	Fecha	Articulo
G2622376	Certificate of Analysis	Nov 02, 2024	T345098
G2622377	Certificate of Analysis	Nov 02, 2024	T345098
G2622378	Certificate of Analysis	Nov 02, 2024	T345098
C2511550	Certificate of Analysis	Oct 17, 2024	T345098
C2511553	Certificate of Analysis	Oct 17, 2024	T345098
C2511554	Certificate of Analysis	Oct 17, 2024	T345098
C2511555	Certificate of Analysis	Oct 17, 2024	T345098
C2511558	Certificate of Analysis	Oct 17, 2024	T345098
C2511559	Certificate of Analysis	Oct 17, 2024	T345098
C2511562	Certificate of Analysis	Oct 17, 2024	T345098
C2511563	Certificate of Analysis	Oct 17, 2024	T345098

Solubilidad	Soluble in DMSO: >5 mg/mL
Punto de ebullición (°C)	~509.6° C at 760 mmHg (Predicted)
Peso molecular	316.400 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	316.099 Da
Monoisotopic Mass	316.099 Da
Topological Polar Surface Area	94.600 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	441.000
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

TPBM - ≥97% , CAS No.6466-43-9

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