dBET1 - ≥99% , CAS No.1799711-21-9

CAS: 1799711-21-9 Cat. No.: B305226 Fórmula: C₃₈H₃₇ClN₈O₇S Peso molecular: 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

Visão geral

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

Sinónimos

(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

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

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

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Nomes e identificadores

• Pubchem Sid: 504772669
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772669
• Sorrisos canónicos: 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
• SMILES isoméricas: 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
• Peso molecular: 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
• 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

Alvos associados (humanos)

BRDT Tchem Bromodomain testis-specific protein (1 Activities)

Discover Target: BRDT

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

HEK293 (82097 Activities)

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

MV4-11 (7307 Activities)

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

BRDT Tchem Bromodomain testis-specific protein (576 Activities)

Discover Target: BRDT

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

RS4-11 (1012 Activities)

Explore this target

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

MOLM-13 (2241 Activities)

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

BRD4 Tchem Cereblon/Cullin-4A/Bromodomain-containing protein 4 (37 Activities)

Discover Target: BRD4

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

BRD2 Tchem Cereblon/Cullin-4A/Bromodomain-containing protein 2 (31 Activities)

Discover Target: BRD2

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

BRD3 Tchem Cereblon/Cullin-4A/Bromodomain-containing protein 3 (31 Activities)

Discover Target: BRD3

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

BRD4 Tchem Cereblon/Bromodomain-containing protein 4 (275 Activities)

Discover Target: BRD4

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

BRD4 Tchem Cereblon/DNA damage-binding protein 1/Bromodomain-containing protein 4 (27 Activities)

Discover Target: BRD4

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO: 50 mg/mL；Water: Insoluble；Ethanol: 5 mg/mL
• Sensibilidade: Light sensitive
• Ponto de fusão (°C): 186-187°C
• Peso molecular: 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

Perguntas frequentes

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.