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MedKoo Cat#: 565118 | Name: MS4078
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

MS4078 is a PROTAC degrader of ALK which potently decreases cellular levels of oncogenic active ALK fusion proteins in SU-DHL-1 lymphoma and NCI-H2228 lung cancer cells. The ALK protein degradation induced by MS4078 was cereblon and proteasome dependent. In addition, MS4078 potently inhibited proliferation of SU-DHL-1 cells. Furthermore, MS4078 displayed good plasma exposure in a mouse pharmacokinetic study, thus is suitable for in vivo efficacy studies.

Chemical Structure

MS4078
MS4078
CAS#2229036-62-6

Theoretical Analysis

MedKoo Cat#: 565118

Name: MS4078

CAS#: 2229036-62-6

Chemical Formula: C45H52ClN9O8S

Exact Mass: 913.3348

Molecular Weight: 914.48

Elemental Analysis: C, 59.10; H, 5.73; Cl, 3.88; N, 13.79; O, 14.00; S, 3.51

Price and Availability

Size Price Availability Quantity
10mg USD 150.00 Ready to ship
25mg USD 250.00 Ready to ship
50mg USD 450.00 Ready to ship
100mg USD 750.00 Ready to ship
200mg USD 1,250.00 Ready to ship
500mg USD 2,650.00 Ready to ship
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Related CAS #
No Data
Synonym
MS-4078; MS4078; MS 4078
IUPAC/Chemical Name
2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)acetamide
InChi Key
AYMGZLUKTNXEMY-UHFFFAOYSA-N
InChi Code
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)
SMILES Code
O=C(NCCNC1=CC=CC(C(N2C(CC3)C(NC3=O)=O)=O)=C1C2=O)CN4CCC(C5=CC(OC(C)C)=C(NC6=NC=C(Cl)C(NC7=CC=CC=C7S(=O)(C(C)C)=O)=N6)C=C5C)CC4
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>3 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info
Biological target:
MS4078 is an anaplastic lymphoma kinase (ALK) PROTAC (degrader) based on Cereblon ligand, with a Kd of 19 nM for binding affinity to ALK.
In vitro activity:
This study found that compounds 5 and 6 (MS4078) potently reduced the ALK fusion protein levels and inhibited the ALK auto phosphorylation and down-steam STAT3 phosphorylation in both SU-DHL-1 (Figure 3A) and NCI-H2228 cells (Figure 3B) in a concentration-dependent manner. In SU-DHL-1 cells, compounds 5 and 6 reduced the NPM-ALK protein levels with impressive DC50 (50% degradation) values: DC50 = 3 ± 1 nM for compound 5 and DC50 = 11 ± 2 nM for compound 6, after 16-hour treatment. Both 5 and 6 concentration-dependently inhibited proliferation of SU-DHL-1 cells with similar potencies (IC50 = 46 ± 4 nM and 33 ± 1 nM, respectively). Reference: Eur J Med Chem. 2018 May 10;151:304-314. https://pubmed.ncbi.nlm.nih.gov/29627725/
In vivo activity:
TBD
Solvent mg/mL mM
Solubility
Ethanol 2.0 2.19
Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 914.48 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol:
Zhang C, Han XR, Yang X, Jiang B, Liu J, Xiong Y, Jin J. Proteolysis Targeting Chimeras (PROTACs) of Anaplastic Lymphoma Kinase (ALK). Eur J Med Chem. 2018 May 10;151:304-314. doi: 10.1016/j.ejmech.2018.03.071. Epub 2018 Mar 27. PMID: 29627725; PMCID: PMC5924614.
In vitro protocol:
Zhang C, Han XR, Yang X, Jiang B, Liu J, Xiong Y, Jin J. Proteolysis Targeting Chimeras (PROTACs) of Anaplastic Lymphoma Kinase (ALK). Eur J Med Chem. 2018 May 10;151:304-314. doi: 10.1016/j.ejmech.2018.03.071. Epub 2018 Mar 27. PMID: 29627725; PMCID: PMC5924614.
In vivo protocol:
TBD
1: Zhang C, Han XR, Yang X, Jiang B, Liu J, Xiong Y, Jin J. Proteolysis Targeting Chimeras (PROTACs) of Anaplastic Lymphoma Kinase (ALK). Eur J Med Chem. 2018 May 10;151:304-314. doi: 10.1016/j.ejmech.2018.03.071. Epub 2018 Mar 27. PubMed PMID: 29627725; PubMed Central PMCID: PMC5924614.