MS4078 - 10mM in DMSO , CAS No.2229036-62-6

CAS: 2229036-62-6 Cat. No.: M422676 Formula: C₄₅H₅₂ClN₉O₈S Peso molecolare: 914.47

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Application

PROTAC

Panoramica

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

Sinonimi

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

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

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

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 5.799
• hba_count: 10
• Conteggio HBD: 5
• Legame rotabile: 16

Nomi e identificatori

• Pubchem Sid: 528765572
• Sorrisi canonici: 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)
• Isomeri 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
• Peso molecolare: 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
    • Classe Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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

Obiettivi associati (non umani)

Mus musculus (284745 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mg/mL) Solubilità massima: 100
• DMSO (mM) Solubilità massima: 109.352958544293
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 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