SIRT-IN-1 is a potent inhibitor of SIRT1/2/3, with IC50s of 15, 10, and 33 μM respectively.

Physicochemical Properties

Molecular Formula	C19H27N5O2S
Molecular Weight	389.514982461929
Exact Mass	389.188
CAS #	1431411-60-7
PubChem CID	71304814
Appearance	Off-white to light yellow solid powder
LogP	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	27
Complexity	545
Defined Atom Stereocenter Count	0
SMILES	S1C(C(N)=O)=CC2C1=C(N=CN=2)N1CCC(CCNC(C(C)(C)C)=O)CC1
InChi Key	NSPKBHVNVJWICU-UHFFFAOYSA-N
InChi Code	InChI=1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26)
Chemical Name	4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
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 Note: This product requires protection from light (avoid light exposure) during transportation and storage.
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

ln Vitro	SIRT-IN-1 (compound 28) is a highly effective truncated pan-SIRT1/2/3 inhibitor, exhibiting IC50 values of 0.015, 0.010, and 0.033 μM, respectively. The catalytically active site (RMS=0.29 Å) of SIRT-IN-1 (SIRT1/2/3 pan-inhibitor) binds in an identical way, taking up residence in the acetyl-lysine substrate channel and the nicotinamide C-pocket [1].
References	[1]. Discovery of thieno[3,2-d]pyrimidine-6-carboxamides as potent inhibitors of SIRT1, SIRT2, and SIRT3. J Med Chem. 2013 May 9;56(9):3666-79.

Solubility Data

Solubility (In Vitro)

DMSO : ~19.23 mg/mL (~49.37 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.92 mg/mL (4.93 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 19.2 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: ≥ 1.92 mg/mL (4.93 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 19.2 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 1.92 mg/mL (4.93 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 19.2 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	2.5673 mL	12.8363 mL	25.6726 mL
	5 mM	0.5135 mL	2.5673 mL	5.1345 mL
	10 mM	0.2567 mL	1.2836 mL	2.5673 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.