PU-WS13 - Moligand™,≥95% , CAS No.1454619-14-7

CAS: 1454619-14-7 Cat. No.: P691715 Fórmula: C₁₇H₂₀Cl₂N₆S Peso molecular: 411.35

GRADE & PURITY Moligand™, ≥95%

Synonyms

PU WS13 | 8-((3,5-Dichlorophenyl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

PU-WS13 is a selective Grp94 inhibitor, with an EC50 of 0.22 μM.

Specifications

Sinónimos

PU WS13 | 8-((3,5-Dichlorophenyl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine

Especificações e pureza

Moligand™,≥95%

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.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=CC(=CC(=C3)Cl)Cl)N
• IUPAC Name: 8-(3,5-dichlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
• InChIKey: JYSLFQTWNRYWJT-UHFFFAOYSA-N
• INCHI: 1S/C17H20Cl2N6S/c1-10(2)21-4-3-5-25-16-14(15(20)22-9-23-16)24-17(25)26-13-7-11(18)6-12(19)8-13/h6-10,21H,3-5H2,1-2H3,(H2,20,22,23)
• SMILES isoméricas: CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=CC(=CC(=C3)Cl)Cl)N
• Peso molecular: 411.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: 6-aminopurines Thiophenol ethers Dichlorobenzenes Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Dialkylamines Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - 6-aminopurine - Imidazopyrimidine - Purine - 1,3-dichlorobenzene - Thiophenol ether - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - N-substituted imidazole - Benzenoid - Pyrimidine - Imidazole - Heteroaromatic compound - Azole - Organoheterocyclic compound - Azacycle - Secondary aliphatic amine - Secondary amine - Sulfenyl compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Primary amine - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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)

HSP90B1 Tchem Endoplasmin (1 Activities)

Discover Target: HSP90B1

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

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

Discover Target: HSP90AA1

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

HSP90AB1 Tchem Heat shock protein HSP 90-beta (1689 Activities)

Discover Target: HSP90AB1

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

MDA-MB-468 (9477 Activities)

Explore this target

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

HSP90B1 Tchem Endoplasmin (514 Activities)

Discover Target: HSP90B1

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

TRAP1 Tchem Heat shock protein 75 kDa, mitochondrial (274 Activities)

Discover Target: TRAP1

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

Alvos associados (não humanos)

Mus musculus (284745 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 411.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 410.085 Da
• Monoisotopic Mass: 410.085 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 435.000
• 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 ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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 1454619-14-7, the molecular formula is C17H20Cl2N6S, and the molecular weight is 411.35 g/mol. InChIKey JYSLFQTWNRYWJT-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.