PU-H54 - ≥99% , CAS No.1454619-13-6

CAS: 1454619-13-6 Cat. No.: P648973 Formula: C₁₈H₁₉N₅S Molecular Weight: 337.44 PubChem CID: 136236968

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PU-H54, a Grp94 -selective inhibitor, can be used for the research of breast cancer. Hsp90 chaperone family, comprised in humans of four paralogs, Hsp90α, Hsp90β, Grp94 and Trap-1, has important roles in malignancy.

Form:Solid

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

PU-H54, a Grp94 -selective inhibitor, can be used for the research of breast cancer . Hsp90 chaperone family, comprised in humans of four paralogs, Hsp90α, Hsp90β, Grp94 and Trap-1, has important roles in malignancy.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

Canonical Smiles

CC1=CC(=C(C=C1)SC2=NC3=C(N2)C(=N)N=CN3CCCC#C)C

IUPAC Name

8-(2,4-dimethylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine

InChIKey

GPYXPUQPGWULJH-UHFFFAOYSA-N

INCHI

1S/C18H19N5S/c1-4-5-6-9-23-11-20-16(19)15-17(23)22-18(21-15)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11,19H,5-6,9H2,2-3H3,(H,21,22)

Isomeric SMILES

CC1=CC(=C(C=C1)SC2=NC3=C(N2)C(=N)N=CN3CCCC#C)C

PubChem CID

136236968

Molecular Weight

337.44

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Purines and purine derivatives m-Xylenes Thiophenol ethers Pyrimidines and pyrimidine derivatives Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Acetylides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - Purine - Imidazopyrimidine - M-xylene - Xylene - Thiophenol ether - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Imidazole - Azole - Acetylide - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (296.35 mM; Need ultrasonic)
• Molecular Weight: 337.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 337.136 Da
• Monoisotopic Mass: 337.136 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 539.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% 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 1454619-13-6, the molecular formula is C18H19N5S, and the molecular weight is 337.44 g/mol. InChIKey GPYXPUQPGWULJH-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.