IOX4 - ≥98% , CAS No.1154097-71-8

CAS: 1154097-71-8 Cat. No.: I413584 Fórmula: C₁₅H₁₆N₆O₃ Peso molecular: 328.33

GRAU & PUREZA ≥98%

Synonyms

3-​Pyridinecarboxylic acid,6-​[2,​5-​dihydro-​5-​oxo-​4-​(1H-​1,​2,​3-​triazol-​1-​yl)​-​1H-​pyrazol-​1-​yl]​-​,1,​1-​dimethylethyl ester | 1,1-dimethylethyl ester 6-[2,5-dihydro-5-oxo-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl]-3-pyridinecarboxylic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

IOX4 IOX4 is a potent and selective HIF prolyl-hydroxylase 2 (PHD2) inhibitor with IC50 of 1.6 nM. IOX4 induces HIFα in various mouse tissues and human cell lines.

Targets

HIF-1α ; HIF-2α ; PHD2 (Cell-free assay) ; 1.6 nM

Especificações

Sinónimos

3-​Pyridinecarboxylic acid,6-​[2,​5-​dihydro-​5-​oxo-​4-​(1H-​1,​2,​3-​triazol-​1-​yl)​-​1H-​pyrazol-​1-​yl]​-​,1,​1-​dimethylethyl ester | 1,1-dimethylethyl ester 6-[2,5-dihydro-5-oxo-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl]-3-pyridinecarboxylic acid

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

IOX4 is a potent and selective HIF prolyl-hydroxylase 2 (PHD2) inhibitor with IC50 of 1.6 nM. IOX4 induces HIFα in various mouse tissues and human cell lines.

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

0.137

hba_count

6

Contagem HBD

1

Ligação rotativa

5

Nomes e identificadores

Pubchem Sid

504769840

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504769840

Sorrisos canónicos

CC(C)(C)OC(=O)C1=CN=C(C=C1)N2C(=O)C(=CN2)N3C=CN=N3

IUPAC Name

tert-butyl 6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylate

InChIKey

HWQQDVNGHZIALS-UHFFFAOYSA-N

INCHI

1S/C15H16N6O3/c1-15(2,3)24-14(23)10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20/h4-9,18H,1-3H3

SMILES isoméricas

CC(C)(C)OC(=O)C1=CN=C(C=C1)N2C(=O)C(=CN2)N3C=CN=N3

Peso molecular

328.33

Reaxy-Rn

20906823

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20906823&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Pyridinecarboxylic acids Pyrazolones Vinylogous amides Triazoles Pyrazoles Heteroaromatic compounds Lactams Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-pyrazolylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyrazolinone - Azole - Pyrazole - 1,2,3-triazole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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)

EGLN1 Tclin Egl nine homolog 1 (1 Activities)

Discover Target: EGLN1

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

EGLN2 Tclin Egl nine homolog 2 (1 Activities)

Discover Target: EGLN2

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

EGLN2 Tclin Hypoxia-inducible factor prolyl hydroxylase 1 (404 Activities)

Discover Target: EGLN2

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

EGLN1 Tclin Egl nine homolog 1 (1702 Activities)

Discover Target: EGLN1

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

HIF1AN Tbio Hypoxia-inducible factor 1-alpha inhibitor (79 Activities)

Discover Target: HIF1AN

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

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

A085R Prolyl 4-hydroxylase (72 Activities)

Discover Target: A085R

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: 66 mg/mL (201.01 mM); Ethanol: 3 mg/mL (9.13 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 66
• DMSO (mM) Solubilidade máxima: 201.017269210855
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 328.330 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 328.128 Da
• Monoisotopic Mass: 328.128 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 544.000
• 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 1154097-71-8, the molecular formula is C15H16N6O3, and the molecular weight is 328.33 g/mol. InChIKey HWQQDVNGHZIALS-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.