MT-802 - ≥95% , CAS No.2231744-29-7

CAS: 2231744-29-7 Cat. No.: M413690 Molecular Weight: 787.82

GRADE & PURITY ≥95%

Synonyms

Acetamide,2-​[2-​[2-​[4-​[4-​amino-​3-​(4-​phenoxyphenyl)​-​1H-​pyrazolo[3,​4-​d]​pyrimidin-​1-​yl]​-​1-​piperidinyl]​ethoxy]​ethoxy]​-​N-​[2-​(2,​6-​dioxo-​3-​piperidinyl)​-​2,​3-​dihydro-​1,​3-​dioxo-​1H-​isoindol-​5-​yl]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

230

Overview

Information

MT-802 MT-802 is a potent PROTAC that induces Bruton's tyrosine kinase (BTK) knockdown. MT-802 recruits BTK to the cereblon E3 ubiquitin ligase complex to trigger BTK ubiquitination and degradation via the proteasome. MT-802 has potential for treatment of C481S mutant chronic lymphocytic leukemia (CLL).

Targets

BTK

Specifications

Synonyms

Acetamide, 2-​[2-​[2-​[4-​[4-​amino-​3-​(4-​phenoxyphenyl)​-​1H-​pyrazolo[3, ​4-​d]​pyrimidin-​1-​yl]​-​1-​piperidinyl]​ethoxy]​ethoxy]​-​N-​[2-​(2, ​6-​dioxo-​3-​piperidinyl)​-​2, ​3-​dihydro-​1, ​3-​dioxo-​1H-​isoindol-​5-​yl]​-

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

MT-802 is a potent PROTAC that induces Bruton's tyrosine kinase (BTK) knockdown. MT-802 recruits BTK to the cereblon E3 ubiquitin ligase complex to trigger BTK ubiquitination and degradation via the proteasome. MT-802 has potential for treatment of C481S

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488203030
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488203030
• Canonical Smiles: C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)COCCOCCN4CCC(CC4)N5C6=NC=NC(=C6C(=N5)C7=CC=C(C=C7)OC8=CC=CC=C8)N
• IUPAC Name: 2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
• InChIKey: AJTLGUJXIKEZCQ-UHFFFAOYSA-N
• INCHI: 1S/C41H41N9O8/c42-37-35-36(25-6-9-29(10-7-25)58-28-4-2-1-3-5-28)47-50(38(35)44-24-43-37)27-14-16-48(17-15-27)18-19-56-20-21-57-23-34(52)45-26-8-11-30-31(22-26)41(55)49(40(30)54)32-12-13-33(51)46-39(32)53/h1-11,22,24,27,32H,12-21,23H2,(H,45,52)(H2,42,43,44)(H,46,51,53)
• Isomeric SMILES: C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)COCCOCCN4CCC(CC4)N5C6=NC=NC(=C6C(=N5)C7=CC=C(C=C7)OC8=CC=CC=C8)N
• Molecular Weight: 787.82
• Reaxy-Rn: 33056698
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33056698&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phthalimides Phenylpyrazoles Diarylethers Alpha amino acids and derivatives Pyrazolo[3,4-d]pyrimidines Isoindoles Piperidinediones Phenoxy compounds Phenol ethers N-arylamides Delta lactams Aminopyrimidines and derivatives N-substituted carboxylic acid imides Imidolactams N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Trialkylamines Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Phthalimide - Phenylpyrazole - Diaryl ether - Isoindolone - Alpha-amino acid or derivatives - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Isoindole or derivatives - Isoindole - Isoindoline - Phenoxy compound - N-arylamide - Piperidinedione - Phenol ether - Piperidinone - Delta-lactam - Aminopyrimidine - Imidolactam - Pyrimidine - Piperidine - Carboxylic acid imide, n-substituted - Heteroaromatic compound - Pyrazole - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Azole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (126.93 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 787.800 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 14
• Exact Mass: 787.308 Da
• Monoisotopic Mass: 787.308 Da
• Topological Polar Surface Area: 213.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1470.000
• 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