GSK2807 TFA | CAS#2245255-66-5 | SMYD3 inhibitor

MedKoo Cat#: 407994 | Name: GSK2807 TFA

Description:

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

GSK2807 is a potent and selective, SAM-competitive inhibitor of SMYD3 (Ki = 14 nM). GSK2807 bridges the gap between the SAM-binding pocket and the substrate lysine tunnel of SMYD3. GSK2807 may be useful for cancer treatment.

Chemical Structure

GSK2807 TFA

CAS#2245255-66-5 (TFA)

Theoretical Analysis

MedKoo Cat#: 407994

Name: GSK2807 TFA

CAS#: 2245255-66-5 (TFA)

Chemical Formula: C21H33F3N8O7

Exact Mass: 0.0000

Molecular Weight: 566.54

Elemental Analysis: C, 44.52; H, 5.87; F, 10.06; N, 19.78; O, 19.77

Price and Availability

Size	Price	Availability
50mg	USD 750.00	2 Weeks
100mg	USD 1,250.00	2 Weeks
200mg	USD 1,950.00	2 Weeks
500mg	USD 2,950.00	2 Weeks
1g	USD 4,350.00	2 Weeks
2g	USD 7,650.00	2 Weeks

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Related CAS #

2245255-66-5 (TFA) 2245255-65-4 (free base)

Synonym

GSK2807 TFA; GSK2807 trifluoroacetic acid; GSK2807; GSK-2807; GSK 2807

IUPAC/Chemical Name

(S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3-(dimethylamino)propyl)amino)butanoic acid compound with 2,2,2-trifluoroacetic acid (1:1)

InChi Key

FZPZIBBKUWOBTJ-CPQMNCBCSA-N

InChi Code

InChI=1S/C19H32N8O5.C2HF3O2/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27;3-2(4,5)1(6)7/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23);(H,6,7)/t11-,12+,14+,15+,18+;/m0./s1

SMILES Code

O=C(O)[C@@H](N)CCN(C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O)CCCN(C)C.O=C(O)C(F)(F)F

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

SMYD3 is a lysine methyltransferase overexpressed in colorectal, breast, prostate, and hepatocellular tumors, and has been implicated as an oncogene in human malignancies. Methylation of MEKK2 by SMYD3 is important for regulation of the MEK/ERK pathway, suggesting the possibility of selectively targeting SMYD3 in RAS-driven cancers.

Product Data

Product Data

Instruction

View handling instruction

Biological target:

GSK2807 Trifluoroacetate is a potent, selective and SAM-competitive inhibitor of SMYD3, with a Ki of 14 nM and an IC50 of 130 nM.

In vitro activity:

These insights allowed for the design of GSK2807, a potent and selective, SAM-competitive inhibitor of SMYD3 (Ki = 14 nM). A high-resolution crystal structure reveals that GSK2807 bridges the gap between the SAM-binding pocket and the substrate lysine tunnel of SMYD3. Reference: Structure. 2016 May 3;24(5):774-781. https://pubmed.ncbi.nlm.nih.gov/27066749/

In vivo activity:

TBD

	Solvent	mg/mL	mM
Solubility
	DMSO	250.0	441.28
	Water	50.0	88.26

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 566.54 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

Formulation protocol:

1. Van Aller GS, Graves AP, Elkins PA, Bonnette WG, McDevitt PJ, Zappacosta F, Annan RS, Dean TW, Su DS, Carpenter CL, Mohammad HP, Kruger RG. Structure-Based Design of a Novel SMYD3 Inhibitor that Bridges the SAM-and MEKK2-Binding Pockets. Structure. 2016 May 3;24(5):774-781. doi: 10.1016/j.str.2016.03.010. Epub 2016 Apr 7. PMID: 27066749.

In vitro protocol:

In vivo protocol:

TBD

1: Rajajeyabalachandran G, Kumar S, Murugesan T, Ekambaram S, Padmavathy R, Jegatheesan SK, Mullangi R, Rajagopal S. Therapeutical potential of deregulated lysine methyltransferase SMYD3 as a safe target for novel anticancer agents. Expert Opin Ther Targets. 2017 Feb;21(2):145-157. doi: 10.1080/14728222.2017.1272580. Epub 2016 Dec 26. Review. PubMed PMID: 28019723. 2: Van Aller GS, Graves AP, Elkins PA, Bonnette WG, McDevitt PJ, Zappacosta F, Annan RS, Dean TW, Su DS, Carpenter CL, Mohammad HP, Kruger RG. Structure-Based Design of a Novel SMYD3 Inhibitor that Bridges the SAM-and MEKK2-Binding Pockets. Structure. 2016 May 3;24(5):774-781. doi: 10.1016/j.str.2016.03.010. Epub 2016 Apr 7. PubMed PMID: 27066749.