TL 13-12 - ≥98%(HPLC) , CAS No.2229037-04-9

CAS: 2229037-04-9 Cat. No.: T288413 Summenformel: C₄₅H₅₃ClN₁₀O₁₀S Molekulargewicht: 961.48 PubChem CID: 138108740

QUALITÄT & REINHEIT ≥98%(HPLC)

Synonyms

N-(2-(2-(2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperazin-1-yl)ethoxy)ethoxy)ethyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

PROTAC

Spezifikationen

Synonyme

N-(2-(2-(2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)piperazin-1-yl)ethoxy)ethoxy)ethyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamide

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

Selective anaplastic lymphoma kinase (ALK) degrader (DC50values are 10 and 180 nM in H3122 and Karpas 299 cells, respectively). Comprises the cereblon E3 ligase ligand Pomalidomide, conjugated to an ALK inhibitor. Inhibits proliferation of ALK-positive ca

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥98%(HPLC)

Namen und Kennungen

Pubchem Sid

528767409

Kanonisches Lächeln

CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)CCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)OC

IUPAC Name

N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetamide

InChIKey

WXNUIPVZMJMPNM-UHFFFAOYSA-N

INCHI

1S/C45H53ClN10O10S/c1-28(2)67(62,63)37-10-5-4-8-33(37)50-41-31(46)26-49-45(53-41)51-32-12-11-29(25-36(32)64-3)55-18-16-54(17-19-55)20-22-66-24-23-65-21-15-47-39(58)27-48-34-9-6-7-30-40(34)44(61)56(43(30)60)35-13-14-38(57)52-42(35)59/h4-12,25-26,28,35,48H,13-24,27H2,1-3H3,(H,47,58)(H,52,57,59)(H2,49,50,51,53)

Isomere SMILES

CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)CCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)OC

PubChem CID

138108740

Molekulargewicht

961.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Alpha amino acid amides Phthalimides Methoxyanilines Isoindoles Benzenesulfonyl compounds Aminophenyl ethers Piperidinediones Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Secondary alkylarylamines N-alkylpiperazines Halopyrimidines Delta lactams Aminopyrimidines and derivatives Alkyl aryl ethers N-substituted carboxylic acid imides Imidolactams Aryl chlorides Vinylogous amides Sulfones N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Trialkylamines Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Alpha-amino acid amide - Phthalimide - Isoindolone - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Aminophenyl ether - Benzenesulfonyl group - Methoxyaniline - Isoindole or derivatives - Isoindole - Isoindoline - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Piperidinedione - Phenol ether - Anisole - N-alkylpiperazine - Secondary aliphatic/aromatic amine - Piperidinone - Halopyrimidine - Delta-lactam - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Piperidine - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Sulfonyl - Sulfone - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - 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 - Organochloride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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

Zugehörige Ziele (menschlich)

ALK Tclin ALK tyrosine kinase receptor (1 Activities)

Discover Target: ALK

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

RPS6KA1 Tchem Ribosomal protein S6 kinase alpha 1 (2796 Activities)

Discover Target: RPS6KA1

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

PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)

Discover Target: PTK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

FER Tclin Tyrosine-protein kinase FER (2362 Activities)

Discover Target: FER

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

SH-SY5Y (11521 Activities)

Explore this target

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

ALK Tclin ALK tyrosine kinase receptor (7132 Activities)

Discover Target: ALK

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

KARPAS-299 (888 Activities)

Explore this target

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

SU-DHL-1 (173 Activities)

Explore this target

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

ALK Tclin EML4-ALK (350 Activities)

Discover Target: ALK

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 96.15, Max Conc. mM: 100
• Molekulargewicht: 961.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 21
• Exact Mass: 960.336 Da
• Monoisotopic Mass: 960.336 Da
• Topological Polar Surface Area: 251.000 Ų
• Heavy Atom Count: 67
• Formal Charge: 0
• Complexity: 1810.000
• 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