PROTAC Bcl2 degrader-1 - ≥98% , CAS No.2378801-85-3

CAS: 2378801-85-3 Cat. No.: P651231 Fórmula: C₄₅H₄₅BrN₆O₁₀S Peso molecular: 941.84 PubChem CID: 139035047

GRADE & PURITY ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Application

PROTAC

Visão geral

PROTAC Bcl2 degrader-1 (Compound C5) is a PROTAC based on Cereblon ligand, which potently and selectively induces the degradation of Bcl-2 ( IC 50 , 4.94 μM; DC 50 , 3.0 μM) and Mcl-1 ( IC 50 , 11.81 μM) by introducing the E3 ligase cereblon (CRBN)-binding ligand pomalidomide to Mcl-1/Bcl-2 dual inhibitor Nap-1

Form:Solid

IC50& Target:Bcl-2 3 μM (DC 50 ) Bcl-2 4.94 μM (IC 50 ) Mcl-1 11.81 μM (IC 50 )

Specifications

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

PROTAC Bcl2 degrader-1 (Compound C5) is a PROTAC based on Cereblon ligand, which potently and selectively induces the degradation of Bcl-2 ( IC 50 , 4.94 μM; DC 50 , 3.0 μM) and Mcl-1 ( IC 50 , 11.81 μM) by introducing the E3 ligase cereblon (CRBN)-bindin

Condições de armazenamento de armazenamento

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.

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCOCCNC(=O)CCCCC(=O)NCCN4C(=O)C5=C6C(=C(C=C5)SC7=CC=C(C=C7)Br)C=CC=C6C4=O

IUPAC Name

N-[2-[6-(4-bromophenyl)sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N'-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]hexanediamide

InChIKey

IUSLKFLLLNNOGR-UHFFFAOYSA-N

INCHI

1S/C45H45BrN6O10S/c46-27-11-13-28(14-12-27)63-35-17-15-32-39-29(35)5-3-6-30(39)42(57)51(43(32)58)22-19-48-36(53)9-1-2-10-37(54)49-21-24-62-26-25-61-23-20-47-33-8-4-7-31-40(33)45(60)52(44(31)59)34-16-18-38(55)50-41(34)56/h3-8,11-15,17,34,47H,1-2,9-10,16,18-26H2,(H,48,53)(H,49,54)(H,50,55,56)

SMILES isoméricas

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCOCCNC(=O)CCCCC(=O)NCCN4C(=O)C5=C6C(=C(C=C5)SC7=CC=C(C=C7)Br)C=CC=C6C4=O

PubChem CID

139035047

Peso molecular

941.84

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Phthalimides Diarylthioethers Naphthalenes Alpha amino acids and derivatives Isoindoles Thiophenol ethers Piperidinediones Secondary alkylarylamines Delta lactams Bromobenzenes N-substituted carboxylic acid imides N-acyl amines Aryl bromides Vinylogous amides N-unsubstituted carboxylic acid imides Dicarboximides Secondary carboxylic acid amides Sulfenyl compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Diarylthioether - Isoquinolone - Naphthalene - Isoindolone - Alpha-amino acid or derivatives - Isoindole or derivatives - Isoindole - Isoindoline - Aryl thioether - Thiophenol ether - Piperidinedione - Secondary aliphatic/aromatic amine - Piperidinone - Halobenzene - Delta-lactam - Bromobenzene - Fatty acyl - Benzenoid - Piperidine - Carboxylic acid imide, n-substituted - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Vinylogous amide - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Sulfenyl compound - Thioether - Secondary amine - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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)

BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)

Discover Target: BCL2

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

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

Discover Target: MCL1

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

BCL2 Tclin Protein cereblon/Apoptosis regulator Bcl-2 (74 Activities)

Discover Target: BCL2

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

MDM2 Tchem Protein cereblon/E3 ubiquitin-protein ligase Mdm2 (233 Activities)

Discover Target: MDM2

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

BCL2L1 Tchem Protein cereblon/Bcl-2-like protein 1 (8 Activities)

Discover Target: BCL2L1

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : 25 mg/mL (26.54 mM; Need ultrasonic)
• Peso molecular: 941.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 21
• Exact Mass: 940.21 Da
• Monoisotopic Mass: 940.21 Da
• Topological Polar Surface Area: 235.000 Ų
• Heavy Atom Count: 63
• Formal Charge: 0
• Complexity: 1700.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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 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 2378801-85-3, the molecular formula is C45H45BrN6O10S, and the molecular weight is 941.84 g/mol. InChIKey IUSLKFLLLNNOGR-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.