OTX008 - 2mM in DMSO , CAS No.286936-40-1

CAS: 286936-40-1 Cat. No.: O423003 Formule: C₅₂H₇₂N₈O₈ Poids moléculaire: 937.18

QUALITÉ & PURETÉ 2mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Information

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

Targets

galectin-1

Spécifications

Synonymes

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

Spécifications et pureté

2mM in DMSO

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Propriétés du produit

ALogP

4.626

hba_count

8

Nombre de HBD

4

Liaison rotative

24

Noms et identifiants

Pubchem Sid

528766489

Sourires canoniques

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)

Isomères SMILES

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

Poids moléculaire

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
• Description: 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

Cibles associées (humaines)

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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Cibles associées (non humaines)

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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Mécanismes d'action

Propriétés chimiques et physiques

• DMSO (mg/mL) Solubilité maximale: 3
• DMSO (mM) Solubilité maximale: 3.20109263962099
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 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