Sirt2-IN-1 (Compound 9) is a sirtuin 2 (Sirt2) inhibitor (antagonist) with IC50 of 163 nM.

Physicochemical Properties

Molecular Formula	C28H27N7O2S2
Molecular Weight	557.689682245255
Exact Mass	557.166
CAS #	1862238-00-3
PubChem CID	112499922
Appearance	White to off-white solid powder
LogP	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Heavy Atom Count	39
Complexity	751
Defined Atom Stereocenter Count	0
SMILES	S1C(NC(CSC2N=C(C)C=C(C)N=2)=O)=NC=C1CC1C=CC=C(C=1)OCC1=CN(CC2C=CC=CC=2)N=N1
InChi Key	YWLNYZXFIAFWSF-UHFFFAOYSA-N
InChi Code	InChI=1S/C28H27N7O2S2/c1-19-11-20(2)31-28(30-19)38-18-26(36)32-27-29-14-25(39-27)13-22-9-6-10-24(12-22)37-17-23-16-35(34-33-23)15-21-7-4-3-5-8-21/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,29,32,36)
Chemical Name	N-[5-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References

[1]. Structure-Based Development of an Affinity Probe for Sirtuin 2. Angew Chem Int Ed Engl. 2016 Feb 5;55(6):2252-6.

Solubility Data

Solubility (In Vitro)

DMSO : ~150 mg/mL (~268.97 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.48 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (4.48 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.7931 mL	8.9656 mL	17.9311 mL
	5 mM	0.3586 mL	1.7931 mL	3.5862 mL
	10 mM	0.1793 mL	0.8966 mL	1.7931 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.