GSK2807 TFA
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MedKoo CAT#: 407994

CAS#: 2245255-66-5 (TFA)

Description: 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

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GSK2807 TFA
CAS# 2245255-66-5 (TFA)
Product data Instruction

Theoretical Analysis

MedKoo Cat#: 407994
Name: GSK2807 TFA
CAS#: 2245255-66-5 (TFA)
Chemical Formula: C21H33F3N8O7
Exact Mass: 0.00
Molecular Weight: 566.539
Elemental Analysis: C, 44.52; H, 5.87; F, 10.06; N, 19.78; O, 19.77

Price and Availability

Size Price Availability Quantity
50mg USD 850
100mg USD 1450
200mg USD 1950
500mg USD 2750
1g USD 3950
2g USD 7450
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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

Solubility Data

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

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.

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: 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: 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 vivo protocol: TBD

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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.