WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 406847
Description: MS453 is a potent and selective SETD8 inhibitor. MS453 specifically modifies a cysteine residue near the inhibitor binding site, has an IC50 value of 804 nM, reacts with SETD8 with nearquantitative yield, and is selective for SETD8 against 28 other methyltransferases. SETD8 (also known as SET8, R-SET7, or KMT5A) is the only methyltransferase known to catalyze monomethylation of histone H4 lysine 20 (H4K20). SETD8 inhibitors could be valuable anticancer agents.
MedKoo Cat#: 406847
Chemical Formula: C20H27N5O3
Exact Mass: 385.2114
Molecular Weight: 385.468
Elemental Analysis: C, 62.32; H, 7.06; N, 18.17; O, 12.45
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Synonym: MS453; MS-453; MS 453.
IUPAC/Chemical Name: N-(3-((6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl)amino)propyl)acrylamide
InChi Key: QTHRXIUTSUVNPH-UHFFFAOYSA-N
InChi Code: InChI=1S/C20H27N5O3/c1-4-18(26)21-8-7-9-22-19-14-12-16(27-2)17(28-3)13-15(14)23-20(24-19)25-10-5-6-11-25/h4,12-13H,1,5-11H2,2-3H3,(H,21,26)(H,22,23,24)
SMILES Code: COC1=C(OC)C=C(N=C(N2CCCC2)N=C3NCCCNC(C=C)=O)C3=C1
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: >2 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
The following data is based on the product molecular weight 385.468 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.
|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|
Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase
Kyle V. Butler, Anqi Ma, Wenyu Yu, Fengling Li, Wolfram Tempel, Nicolas Babault, Fabio Pittella-Silva, Jason Shao, Junyi Wang, Minkui Luo, Masoud Vedadi, Peter J. Brown, Cheryl H. Arrowsmith, and Jian Jin
Publication Date (Web): November 2, 2016 (Article)