PT2399 - ≥98% , CAS No.1672662-14-4

CAS: 1672662-14-4 Cat. No.: P413982 Formula: C₁₇H₁₀F₅NO₄S Molecular Weight: 419.32 PubChem CID: 91663289

GRADE & PURITY ≥98%

Synonyms

Benzonitrile,3-​[[(1S)​-​7-​[(difluoromethyl)​sulfonyl]​-​2,​2-​difluoro-​2,​3-​dihydro-​1-​hydroxy-​1H-​inden-​4-​yl]​oxy]​-​5-​fluoro-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

PT2399 PT2399 is a potent and orally available antagonist of HIF-2 that selectively disrupts the heterodimerization of HIF-2α with HIF-1β .

Targets

HIF-2α ; HIF-1β

In vivo

PT2399 dissociates HIF-2 (an obligatory heterodimer [HIF-2α/HIF-1β])14 in human Clear cell Renal Cell Carcinoma (ccRCC) suppressing tumorigenesis in 56% (10/18) lines. PT2399 has greater activity than sunitinib, is active in sunitinib-progressing tumors, and is better tolerated. Illustrating drug specificity, gene expression is largely unaffected by PT2399 in resistant tumors. Sensitive tumors exhibits a distinguishing gene expression signature, and generally higher HIF-2α levels. Prolonged PT2399 treatment leads to resistance.

Specifications

Synonyms

Benzonitrile,3-​[[(1S)​-​7-​[(difluoromethyl)​sulfonyl]​-​2,​2-​difluoro-​2,​3-​dihydro-​1-​hydroxy-​1H-​inden-​4-​yl]​oxy]​-​5-​fluoro-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

PT2399 is a potent and orally available antagonist of HIF-2 that selectively disrupts the heterodimerization of HIF-2α with HIF-1β.

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Product Properties

ALogP

3.554

HBD Count

1

Rotatable Bond

4

Names and Identifiers

Pubchem Sid

488202511

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202511

Canonical Smiles

C1C2=C(C=CC(=C2C(C1(F)F)O)S(=O)(=O)C(F)F)OC3=CC(=CC(=C3)C#N)F

IUPAC Name

3-[[(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

InChIKey

MXUSGDMIHGLCNC-HNNXBMFYSA-N

INCHI

1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2/t15-/m0/s1

Isomeric SMILES

C1C2=C(C=CC(=C2[C@@H](C1(F)F)O)S(=O)(=O)C(F)F)OC3=CC(=CC(=C3)C#N)F

PubChem CID

91663289

Molecular Weight

419.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Indanes Phenoxy compounds Phenol ethers Benzonitriles Fluorobenzenes Aryl fluorides Sulfones Secondary alcohols Fluorohydrins Nitriles Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Diaryl ether - Indane - Phenoxy compound - Benzonitrile - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Sulfonyl - Sulfone - Fluorohydrin - Secondary alcohol - Halohydrin - Nitrile - Carbonitrile - Organonitrogen compound - Organosulfur compound - Organohalogen compound - Alkyl fluoride - Alcohol - Hydrocarbon derivative - Organic oxide - Cyanide - Organic nitrogen compound - Alkyl halide - Organofluoride - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are 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)

EPAS1 Tclin Endothelial PAS domain-containing protein 1 (3 Activities)

Discover Target: EPAS1

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

786-0 (47912 Activities)

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 84 mg/mL (200.32 mM); Ethanol: 84 mg/mL (200.32 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 84
• DMSO(mM) Max Solubility: 200.324334637031
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 419.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 419.025 Da
• Monoisotopic Mass: 419.025 Da
• Topological Polar Surface Area: 95.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 734.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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 ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 1672662-14-4, the molecular formula is C17H10F5NO4S, and the molecular weight is 419.32 g/mol. InChIKey MXUSGDMIHGLCNC-HNNXBMFYSA-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.