dBET57 - ≥98% , CAS No.1883863-52-2

CAS: 1883863-52-2 Cat. No.: D412199 Fórmula: C₃₄H₃₁ClN₈O₅S Peso molecular: 699.18 Número CE: 963-550-9 PubChem CID: 118912822

GRAU & PUREZA ≥98%

Synonyms

2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)acetamide

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

dBET57 is a novel, potent and selective degrader of BRD4 BD1 based on the PROTAC technology with DC 50/5h of 500 nM. dBET57 is inactive on BRD4 BD2 .

Targets

BRD4_BD1 (Cell-free assay) 500 nM(DC50)

Especificações

Sinónimos

2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)acetamide

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

dBET57 is a novel, potent and selective degrader of BRD4_BD1 based on the PROTAC technology with DC_50/5h of 500 nM. dBET57 is inactive on BRD4_BD2.

Condições de armazenamento de armazenamento

Protected from light,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

3.099

Contagem HBD

3

Ligação rotativa

8

Nomes e identificadores

Pubchem Sid

504772895

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772895

Sorrisos canónicos

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCNC4=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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]acetamide

InChIKey

CZRLOIDJCMKJHE-UXMRNZNESA-N

INCHI

1S/C34H31ClN8O5S/c1-16-17(2)49-34-27(16)29(19-7-9-20(35)10-8-19)38-23(30-41-40-18(3)42(30)34)15-26(45)37-14-13-36-22-6-4-5-21-28(22)33(48)43(32(21)47)24-11-12-25(44)39-31(24)46/h4-10,23-24,36H,11-15H2,1-3H3,(H,37,45)(H,39,44,46)/t23-,24?/m0/s1

SMILES isoméricas

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCNC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C

PubChem CID

118912822

Peso molecular

699.18

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: Thienodiazepines Alpha amino acids and derivatives Piperidinediones Secondary alkylarylamines Maleimides Delta lactams Chlorobenzenes 1,4-diazepines N-substituted carboxylic acid imides N-acyl amines Vinylogous amides Thiophenes Secondary ketimines Pyrrolines N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Azoles Thioenol ethers Vinyl chlorides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Dialkylamines Chloroalkenes Carboxylic acid amides Azacyclic compounds Amidines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Thieno-para-diazepine - Alpha-amino acid or derivatives - Piperidinedione - Maleimide - Secondary aliphatic/aromatic amine - Piperidinone - Halobenzene - Delta-lactam - Chlorobenzene - Para-diazepine - Fatty acyl - Benzenoid - Piperidine - Carboxylic acid imide, n-substituted - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Thiophene - Secondary ketimine - Pyrroline - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Azole - Thioenolether - Ketimine - Carboxamide group - Amino acid or derivatives - Azacycle - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Vinyl halide - Vinyl chloride - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Amine - Aromatic heteropolycyclic compound
• Descrição: 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 100 mg/mL (143.02 mM); Ethanol: 12 mg/mL (17.16 mM); Water: Insoluble
• Sensibilidade: light sensitive
• DMSO (mg/mL) Solubilidade máxima: 100
• DMSO (mM) Solubilidade máxima: 143.024686060814
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 699.200 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 698.183 Da
• Monoisotopic Mass: 698.183 Da
• Topological Polar Surface Area: 196.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1380.000
• 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

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, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

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 1883863-52-2, the molecular formula is C34H31ClN8O5S, and the molecular weight is 699.18 g/mol. InChIKey CZRLOIDJCMKJHE-UXMRNZNESA-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.