OTX008 - ≥98% , CAS No.286936-40-1

CAS: 286936-40-1 Cat. No.: O413683 Fórmula: C₅₂H₇₂N₈O₈ Peso molecular: 937.18

GRAU & PUREZA ≥98%

Synonyms

2,2',2'',2'''-[Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrayltetrakis(oxy)]tetrakis[N-[2-(dimethylamino)ethyl]-acetamide | Calixarene 0118;PTX008 | HY-19756 | N-[2-(dimethylamino)et

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

OTX008 OTX008 (Calixarene 0118, PTX008), a calixarene derivative, is a selective inhibitor of galectin-1 (Gal1) with anti-tumoural activity.

Targets

galectin-1

Especificações

Sinónimos

2,2',2'',2'''-[Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrayltetrakis(oxy)]tetrakis[N-[2-(dimethylamino)ethyl]-acetamide | Calixarene 0118;PTX008 | HY-19756 | N-[2-(dimethylamino)et

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

OTX008 (Calixarene 0118, PTX008), a calixarene derivative, is a selective inhibitor of galectin-1 (Gal1) with anti-tumoural activity.

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

4.626

hba_count

8

Contagem HBD

4

Ligação rotativa

24

Nomes e identificadores

Pubchem Sid

488197796

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488197796

Sorrisos canónicos

CN(C)CCNC(=O)COC1=C2CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=CC=CC(=C5OCC(=O)NCCN(C)C)CC1=CC=C2)OCC(=O)NCCN(C)C)OCC(=O)NCCN(C)C

IUPAC Name

N-[2-(dimethylamino)ethyl]-2-[[26,27,28-tris[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetamide

InChIKey

CQVAQQNDZCZBSU-UHFFFAOYSA-N

INCHI

1S/C52H72N8O8/c1-57(2)25-21-53-45(61)33-65-49-37-13-9-14-38(49)30-40-16-11-18-42(51(40)67-35-47(63)55-23-27-59(5)6)32-44-20-12-19-43(52(44)68-36-48(64)56-24-28-60(7)8)31-41-17-10-15-39(29-37)50(41)66-34-46(62)54-22-26-58(3)4/h9-20H,21-36H2,1-8H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)

SMILES isoméricas

CN(C)CCNC(=O)COC1=C2CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=CC=CC(=C5OCC(=O)NCCN(C)C)CC1=CC=C2)OCC(=O)NCCN(C)C)OCC(=O)NCCN(C)C

Peso molecular

937.18

Reaxy-Rn

8752596

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8752596&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Alkyl aryl ethers Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenol ether - Alkyl aryl ether - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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)

COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HT-29 (80576 Activities)

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SK-HEP1 (1155 Activities)

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SQ20B (75 Activities)

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HEp-2 (3859 Activities)

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Alvos associados (não humanos)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Salmonella typhimurium (15756 Activities)

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Escherichia coli (133304 Activities)

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Serratia marcescens (3237 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro Ethanol: 50 mg/mL (53.35 mM); DMSO: 3 mg/mL (3.2 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 3
• DMSO (mM) Solubilidade máxima: 3.20109263962099
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 937.200 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 24
• Exact Mass: 936.547 Da
• Monoisotopic Mass: 936.547 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 1250.000
• 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

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.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

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

The CAS Number is 286936-40-1, the molecular formula is C52H72N8O8, and the molecular weight is 937.18 g/mol. InChIKey CQVAQQNDZCZBSU-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.