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MT-802 - 95%, high purity , CAS No.2231744-29-7
Basic Description
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 Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
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
Taxonomic Classification
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488203030
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488203030
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
INCHI
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)
InChIKey
AJTLGUJXIKEZCQ-UHFFFAOYSA-N
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
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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D2301712