PROTAC RIPK degrader-2 - ≥99% , CAS No.1801547-16-9

CAS: 1801547-16-9 Cat. No.: P648188 Fórmula: C₅₂H₆₅N₇O₁₁S₃ Peso molecular: 1060.31 PubChem CID: 91799297

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

PROTAC

Visão geral

PROTAC RIPK degrader-2 is a nonpeptidic PROTAC based on von Hippel-Lindau ligand which potently targets serine-threonine kinase RIPK2 and has highly selective for RIPK2 degradation

Form:Solid

IC50& Target:VHL

Specifications

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

PROTAC RIPK degrader-2 is a nonpeptidic PROTAC based on von Hippel-Lindau ligand which potently targets serine-threonine kinase RIPK2 and has highly selective for RIPK2 degradation.

Condições de armazenamento de armazenamento

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.

Tipo de ação

INHIBITOR

Pureza

≥99%

Nomes e identificadores

Sorrisos canónicos

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCOCCOCCOC4=CC5=NC=CC(=C5C=C4S(=O)(=O)C(C)(C)C)NC6=CC7=C(C=C6)SC=N7)O

IUPAC Name

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

InChIKey

RIEGJNXDHULIKM-GPPJZCFZSA-N

INCHI

1S/C52H65N7O11S3/c1-33-47(72-31-55-33)35-10-8-34(9-11-35)28-54-49(62)42-25-37(60)29-59(42)50(63)48(51(2,3)4)58-46(61)30-69-21-20-67-17-16-66-18-19-68-22-23-70-43-27-40-38(26-45(43)73(64,65)52(5,6)7)39(14-15-53-40)57-36-12-13-44-41(24-36)56-32-71-44/h8-15,24,26-27,31-32,37,42,48,60H,16-23,25,28-30H2,1-7H3,(H,53,57)(H,54,62)(H,58,61)/t37-,42+,48-/m1/s1

SMILES isoméricas

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOC4=CC5=NC=CC(=C5C=C4S(=O)(=O)C(C)(C)C)NC6=CC7=C(C=C6)SC=N7)O

PubChem CID

91799297

Peso molecular

1060.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Valine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides 4-aminoquinolines Benzothiazoles N-acylpyrrolidines Phenol ethers Pyrrolidinecarboxamides Alkyl aryl ethers 4,5-disubstituted thiazoles Aminopyridines and derivatives Primary aromatic amines Benzene and substituted derivatives Tertiary carboxylic acid amides Sulfones Heteroaromatic compounds Secondary alcohols Secondary carboxylic acid amides Secondary amines Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Proline or derivatives - Alpha-amino acid amide - 4-aminoquinoline - Aminoquinoline - Quinoline - Alpha-amino acid or derivatives - 1,3-benzothiazole - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - Phenol ether - N-acylpyrrolidine - 4,5-disubstituted 1,3-thiazole - Alkyl aryl ether - Aminopyridine - Monocyclic benzene moiety - Benzenoid - Primary aromatic amine - Pyridine - Pyrrolidine - Sulfonyl - Tertiary carboxylic acid amide - Thiazole - Sulfone - Heteroaromatic compound - Azole - Secondary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - Carboxamide group - Secondary amine - Organoheterocyclic compound - Ether - Dialkyl ether - Azacycle - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic oxide - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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)

VHL Tchem von Hippel-Lindau disease tumor suppressor (2 Activities)

Discover Target: VHL

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

RIPK2 Tchem Serine/threonine-protein kinase RIPK2 (1546 Activities)

Discover Target: RIPK2

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

VHL Tchem Von Hippel-Lindau disease tumor suppressor (136 Activities)

Discover Target: VHL

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

RIPK2 Tchem von Hippel-Lindau disease tumor suppressor/Receptor-interacting serine/threonine-protein kinase 2 (10 Activities)

Discover Target: RIPK2

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : 150 mg/mL (141.47 mM; Need ultrasonic)
• Peso molecular: 1060.300 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 26
• Exact Mass: 1059.39 Da
• Monoisotopic Mass: 1059.39 Da
• Topological Polar Surface Area: 295.000 Ų
• Heavy Atom Count: 73
• Formal Charge: 0
• Complexity: 1870.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

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. Freezer storage is required to maintain the specified shelf life.

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 1801547-16-9, the molecular formula is C52H65N7O11S3, and the molecular weight is 1060.31 g/mol. InChIKey RIEGJNXDHULIKM-GPPJZCFZSA-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.