MS4078 - ≥98% , CAS No.2229036-62-6

CAS: 2229036-62-6 Cat. No.: M412162 分子式: C₄₅H₅₂ClN₉O₈S 分子量: 914.47

GRADE & PURITY ≥98%

Synonyms

1-​Piperidineacetamide,4-​[4-​[[5-​chloro-​4-​[[2-​[(1-​methylethyl)​sulfonyl]​phenyl]​amino]​-​2-​pyrimidinyl]​amino]​-​2-​methyl-​5-​(1-​methylethoxy)​phenyl]​-​N-​[2-​[[2-​(2,​6-​dioxo-​3-​piperidinyl)​-​2,​3-​dihydro-​1,​3-​dioxo-​1H-​isoindol-​4-​yl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

MS4078 is an inhibitor and PROTAC (degrader) of ALK . MS4078 reduces the NPM-ALK protein levels in SU-DHL-1 cells and the EML4-ALK protein levels in NCI-H2228 cells with DC50 of 11 nM and 59 nM, respectively. MS4078 induces ALK protein degradation via cereblon and proteasome dependent mechanism and potently inhibits proliferation of SU-DHL-1 cells with IC50 of 33 nM.

Targets

EML4-ALK (Cell-free assay); NPM-ALK (Cell-free assay) ; 11 nM(DC50)

Specifications

同義語

1-​Piperidineacetamide,4-​[4-​[[5-​chloro-​4-​[[2-​[(1-​methylethyl)​sulfonyl]​phenyl]​amino]​-​2-​pyrimidinyl]​amino]​-​2-​methyl-​5-​(1-​methylethoxy)​phenyl]​-​N-​[2-​[[2-​(2,​6-​dioxo-​3-​piperidinyl)​-​2,​3-​dihydro-​1,​3-​dioxo-​1H-​isoindol-​4-​yl

仕様と純度

≥98%

生化学的・生理学的メカニズム

MS4078 is an inhibitor and PROTAC (degrader) of ALK. MS4078 reduces the NPM-ALK protein levels in SU-DHL-1 cells and the EML4-ALK protein levels in NCI-H2228 cells with DC50 of 11 nM and 59 nM, respectively. MS4078 induces ALK protein degradation via cere

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥98%

製品の性質

• ALogP: 5.799
• hba_count: 10
• HBD数: 5
• 回転可能な結合: 16

名前と識別子

• パブケム・シド: 504773504
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504773504
• カノニカル・スマイル: CC1=CC(=C(C=C1C2CCN(CC2)CC(=O)NCCNC3=CC=CC4=C3C(=O)N(C4=O)C5CCC(=O)NC5=O)OC(C)C)NC6=NC=C(C(=N6)NC7=CC=CC=C7S(=O)(=O)C(C)C)Cl
• IUPAC Name: 2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]acetamide
• InChIKey: AYMGZLUKTNXEMY-UHFFFAOYSA-N
• INCHI: 1S/C45H52ClN9O8S/c1-25(2)63-36-22-30(27(5)21-34(36)51-45-49-23-31(46)41(53-45)50-32-10-6-7-12-37(32)64(61,62)26(3)4)28-15-19-54(20-16-28)24-39(57)48-18-17-47-33-11-8-9-29-40(33)44(60)55(43(29)59)35-13-14-38(56)52-42(35)58/h6-12,21-23,25-26,28,35,47H,13-20,24H2,1-5H3,(H,48,57)(H,52,56,58)(H2,49,50,51,53)
• 異性体SMILES: CC1=CC(=C(C=C1C2CCN(CC2)CC(=O)NCCNC3=CC=CC4=C3C(=O)N(C4=O)C5CCC(=O)NC5=O)OC(C)C)NC6=NC=C(C(=N6)NC7=CC=CC=C7S(=O)(=O)C(C)C)Cl
• 分子量: 914.47
• Reaxy-Rn: 32522357
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32522357&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Alpha amino acid amides Phthalimides Isoindoles Benzenesulfonyl compounds Piperidinediones Phenoxy compounds Phenol ethers Aniline and substituted anilines Toluenes Secondary alkylarylamines Halopyrimidines Delta lactams Aralkylamines 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 Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Alpha-amino acid amide - Phthalimide - Isoindolone - Alpha-amino acid or derivatives - Benzenesulfonyl group - Isoindole or derivatives - Isoindole - Isoindoline - Phenoxy compound - Aniline or substituted anilines - Piperidinedione - Phenol ether - Aralkylamine - Toluene - Secondary aliphatic/aromatic amine - Piperidinone - Halopyrimidine - Delta-lactam - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - 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 - 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
• 説明: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine 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

関連ターゲット（人間）

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)

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

NCI-H2228 (1030 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 Cereblon/NPM/ALK (56 Activities)

Discover Target: ALK

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

ALK Tclin Cereblon/EML4/ALK (71 Activities)

Discover Target: ALK

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

関連ターゲット（非人間）

Mus musculus (284745 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 100 mg/mL (109.35 mM); Ethanol: 2 mg/mL (2.18 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 100
• DMSO（mM） 最大溶解度: 109.352958544293
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 914.500 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 16
• Exact Mass: 913.335 Da
• Monoisotopic Mass: 913.335 Da
• Topological Polar Surface Area: 230.000 Ų
• Heavy Atom Count: 64
• Formal Charge: 0
• Complexity: 1780.000
• 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

よくある質問

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. 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 2229036-62-6, the molecular formula is C45H52ClN9O8S, and the molecular weight is 914.47 g/mol. InChIKey AYMGZLUKTNXEMY-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.