K-Ras-IN-1 - ≥98% , CAS No.84783-01-7

CAS: 84783-01-7 Cat. No.: K412128 Fórmula: C₁₁H₁₃NOS Peso molecular: 207.29

GRADE & PURITY ≥98%

Synonyms

MDK-3017 | (2-Hydroxy-phenyl)-pyrrolidin-1-yl-methanethione | 2-(Pyrrolidine-1-carbothioyl)phenol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

K-Ras-IN-1 K-Ras-IN-1 (MDK-3017) inhibits K-Ras by binding to K-Ras in a hydrophobic pocket that is occupied by Tyr-71 in the apo-Ras crystal structure.

Targets

K-ras

Specifications

Sinónimos

MDK-3017 | (2-Hydroxy-phenyl)-pyrrolidin-1-yl-methanethione | 2-(Pyrrolidine-1-carbothioyl)phenol

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

K-Ras-IN-1 (MDK-3017) inhibits K-Ras by binding to K-Ras in a hydrophobic pocket that is occupied by Tyr-71 in the apo-Ras crystal structure.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

2.886

Contagem HBD

1

Ligação rotativa

2

Nomes e identificadores

Pubchem Sid

488190259

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190259

Sorrisos canónicos

C1CCN(C1)C(=S)C2=CC=CC=C2O

IUPAC Name

(2-hydroxyphenyl)-pyrrolidin-1-ylmethanethione

InChIKey

QIKLOVZAPGSYNO-UHFFFAOYSA-N

INCHI

1S/C11H13NOS/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2

SMILES isoméricas

C1CCN(C1)C(=S)C2=CC=CC=C2O

Peso molecular

207.29

Reaxy-Rn

4182494

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4182494&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Thioamides Pyrrolidines Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Pyrrolidine - Thioamide - Azacycle - Organoheterocyclic compound - Thiocarboxylic acid amide - Organic nitrogen compound - Thiocarbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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

Alvos associados (humanos)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Alvos associados (não humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 41 mg/mL (197.79 mM); Ethanol: 41 mg/mL (197.79 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 41
• DMSO (mM) Solubilidade máxima: 197.790534999276
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 207.290 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 207.072 Da
• Monoisotopic Mass: 207.072 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• 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

Perguntas frequentes

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 ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 84783-01-7, the molecular formula is C11H13NOS, and the molecular weight is 207.29 g/mol. InChIKey QIKLOVZAPGSYNO-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.