dBET1 - ≥99% , CAS No.1799711-21-9

CAS: 1799711-21-9 Cat. No.: B305226 Formule: C₃₈H₃₇ClN₈O₇S Poids moléculaire: 785.27

GRADE & PURITY ≥99%

Synonyms

(6S)-4-(4-Chlorophenyl)-N-[4-[[2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetyl]amino]butyl]-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide | SG5-025

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Vue d’ensemble

dBET1 is a hybrid molecule that combines (+)-JQ1 and thalidomide. It induces cereblon-dependent BET protein degradation in vitro (EC50: 430 nM) and induces apoptosis.

Specifications

Synonymes

(6S)-4-(4-Chlorophenyl)-N-[4-[[2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetyl]amino]butyl]-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide | SG5-025

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Protected from light,Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

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

Pureté

≥99%

Noms et identifiants

• Pubchem Sid: 504772669
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772669
• Sourires canoniques: CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide
• InChIKey: LKEGXJXRNBALBV-PMCHYTPCSA-N
• INCHI: 1S/C38H37ClN8O7S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)42-25(34-45-44-21(3)46(34)38)17-29(49)40-15-4-5-16-41-30(50)18-54-27-8-6-7-24-32(27)37(53)47(36(24)52)26-13-14-28(48)43-35(26)51/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,49)(H,41,50)(H,43,48,51)/t25-,26?/m0/s1
• Isomères SMILES: CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C
• Poids moléculaire: 785.27
• Reaxy-Rn: 44254338
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44254338&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Alpha amino acids and derivatives Thienodiazepines Isoindoles Phenol ethers Piperidinediones 1,4-diazepines Alkyl aryl ethers Chlorobenzenes Delta lactams N-substituted carboxylic acid imides Aryl chlorides N-unsubstituted carboxylic acid imides Thiophenes Heteroaromatic compounds Dicarboximides Triazoles Ketimines Secondary carboxylic acid amides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Alpha-amino acid or derivatives - Thieno-para-diazepine - Isoindole - Phenol ether - Piperidinedione - Para-diazepine - Alkyl aryl ether - Piperidinone - Chlorobenzene - Delta-lactam - Halobenzene - Benzenoid - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Piperidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azole - Carboxylic acid imide - Dicarboximide - 1,2,4-triazole - Thiophene - Carboxylic acid imide, n-unsubstituted - Ketimine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Imine - Organic nitrogen compound - Organic oxide - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO: 50 mg/mL；Water: Insoluble；Ethanol: 5 mg/mL
• Sensibilité: Light sensitive
• Point de fusion (°C): 186-187°C
• Poids moléculaire: 785.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 784.219 Da
• Monoisotopic Mass: 784.219 Da
• Topological Polar Surface Area: 222.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light, 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 1799711-21-9, the molecular formula is C38H37ClN8O7S, and the molecular weight is 785.27 g/mol. InChIKey LKEGXJXRNBALBV-PMCHYTPCSA-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.