3,5-dimethyl PIT-1 - ≥98% , CAS No.701947-53-7

CAS: 701947-53-7 Cat. No.: D276219 Fórmula: C₁₆H₁₅N₃O₄S Peso molecular: 345.37

GRADE & PURITY ≥98%

Synonyms

N-[[(2-Hydroxy-5-nitrophenyl)amino]thioxomethyl]-3,5-dimethylbenzamide

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Descripción general

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Sinónimos

N-[[(2-Hydroxy-5-nitrophenyl)amino]thioxomethyl]-3,5-dimethylbenzamide

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

PIP3/protein binding inhibitor. Dimethyl analog of PIT-1 that is designed for more favorable solubility in vivo . Specifically disrupts PIP3/Akt PH domain binding (IC 50 = 27 μM); suppresses PI3K-PDK1-Akt-dependent phosphorylation. Reduces ce

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Desiccated

Enviado en

Wet ice

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

Tipo de acción

INHIBITOR

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CC1=CC(=CC(=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])O)C

IUPAC Name

N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide

InChIKey

CGWBCAQMXJFWBU-UHFFFAOYSA-N

INCHI

1S/C16H15N3O4S/c1-9-5-10(2)7-11(6-9)15(21)18-16(24)17-13-8-12(19(22)23)3-4-14(13)20/h3-8,20H,1-2H3,(H2,17,18,21,24)

Isómeros SMILES

CC1=CC(=CC(=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])O)C

Peso molecular

345.37

Reaxy-Rn

24243203

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24243203&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl-phenylthioureas
• Alternative Parents: Nitrophenols Benzoic acids and derivatives Nitrobenzenes m-Xylenes Benzoyl derivatives Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Thioureas Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Nitrophenol - Benzoic acid or derivatives - Nitrobenzene - Benzoyl - Nitroaromatic compound - Xylene - M-xylene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic nitro compound - C-nitro compound - Thiourea - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
• 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)

PDPK1 Tchem 3-phosphoinositide dependent protein kinase-1 (3758 Activities)

Discover Target: PDPK1

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

AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)

Discover Target: AKT1

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

Liver (3974 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

• Solubilidad: Soluble in DMSO to 20 mg/ml and in ethanol to 0.2 mg/ml
• Peso molecular: 345.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 345.078 Da
• Monoisotopic Mass: 345.078 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 486.000
• 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

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 701947-53-7, the molecular formula is C16H15N3O4S, and the molecular weight is 345.37 g/mol. InChIKey CGWBCAQMXJFWBU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.