PX-478 2HCl - Moligand™, ≥98% , CAS No.685898-44-6

CAS: 685898-44-6 Cat. No.: P413792 Formula: C₁₃H₂₀Cl₄N₂O₃ Molecular Weight: 394.12 PubChem CID: 11234794

GRADE & PURITY Moligand™, ≥98%

Synonyms

A867013 | PX 478 [WHO-DD] | Q27289565 | s7612 | CCG-268582 | PX 478 | AKOS030231369 | AS-76128 | DTXSID00218688 | SCHEMBL18548830 | AC2217 | BDBM50231387 | L-Phenylalanine, 4-(bis(2-chloroethyl)oxidoamino)-, dihydrochloride | A14319 | PX478 | PX-478 | HY-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

PX-478 2HCl PX-478 2HCl is an orally active, and selective hypoxia-inducible factor-1α (HIF-1α) inhibitor. PX-478 2HCl induces apoptosis and has anti-tumor activity. Phase 1.

Targets

HIF-1α

In vitro

PX-478 lowers HIF-1α protein levels and HIF-1 transactivation in hypoxia and in normoxia in a variety of cancer cell lines, but has a more pronounced effect on translation of proteins, such as HIF-1α in hypoxia. PX-478 also enhances the radiosensitivity of prostate carcinoma PC3 cells.

In vivo

In HT-29 human colon cancer xenografts, PX-478 suppresses HIF-1alpha levels and inhibits the expression of HIF-1 target genes including vascular endothelial growth factor and the glucose transporter-1. In addition, PX-478 (100 or 120 mg/kg i.p.) also shows antitumor activity including cures against several established human tumor xenografts that is related to the levels of HIF-1α. In high-fat-diet mice, PX-478 causes reduced fibrosis and fewer inflammatory infiltrates in their adipose tissues.

Specifications

Synonyms

A867013 | PX 478 [WHO-DD] | Q27289565 | s7612 | CCG-268582 | PX 478 | AKOS030231369 | AS-76128 | DTXSID00218688 | SCHEMBL18548830 | AC2217 | BDBM50231387 | L-Phenylalanine, 4-(bis(2-chloroethyl)oxidoamino)-, dihydrochloride | A14319 | PX478 | PX-478 | HY-

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

PX-478 2HCl is an orally active, and selective hypoxia-inducible factor-1α (HIF-1α) inhibitor. PX-478 2HCl induces apoptosis and has anti-tumor activity. Phase 1.

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Product Properties

• ALogP: -0.251
• HBD Count: 1
• Rotatable Bond: 8

Names and Identifiers

• Pubchem Sid: 488197315
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197315
• Canonical Smiles: C1=CC(=CC=C1CC(C(=O)O)N)[N+](CCCl)(CCCl)[O-].Cl.Cl
• IUPAC Name: 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride
• InChIKey: GIGCDIVNDFQKRA-LTCKWSDVSA-N
• INCHI: 1S/C13H18Cl2N2O3.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;;/h1-4,12H,5-9,16H2,(H,18,19);2*1H/t12-;;/m0../s1
• Isomeric SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N)[N+](CCCl)(CCCl)[O-].Cl.Cl
• PubChem CID: 11234794
• Molecular Weight: 394.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Amphetamines and derivatives L-alpha-amino acids Nitrogen mustard compounds Aralkylamines Amino acids Trisubstituted amine oxides and derivatives Monocarboxylic acids and derivatives Carboxylic acids Hydrochlorides Hydrocarbon derivatives Monoalkylamines Carbonyl compounds Organic oxides Organic zwitterions Organochlorides Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Nitrogen mustard - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - N-oxide - Carboxylic acid - Monocarboxylic acid or derivatives - Trisubstituted n-oxide - Alkyl chloride - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic zwitterion - Organic salt - Primary aliphatic amine - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

MCF7 (126967 Activities)

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

MDA-MB-468 (9477 Activities)

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

MDA-MB-231 (73002 Activities)

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

HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

Discover Target: HIF1A

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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: 79 mg/mL (200.44 mM); Water: 79 mg/mL (200.44 mM); Ethanol: 20 mg/mL (50.74 mM)
• Sensitivity: Moisture sensitive
• DMSO(mg / mL) Max Solubility: 78
• DMSO(mM) Max Solubility: 197.9092662
• Water(mg / mL) Max Solubility: 78
• Water(mM) Max Solubility: 197.9092662
• Molecular Weight: 394.100 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 394.02 Da
• Monoisotopic Mass: 392.023 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 304.000
• 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: 3

XLogP3

Frequently Asked Questions

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 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.

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.

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

The CAS Number is 685898-44-6, the molecular formula is C13H20Cl4N2O3, and the molecular weight is 394.12 g/mol. InChIKey GIGCDIVNDFQKRA-LTCKWSDVSA-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.