ADTL-SA1215 is a specific SIRT3 small molecule activator that regulates autophagy in triple-negative breast cancer.

Physicochemical Properties

Molecular Formula	C26H29I2NO3
Molecular Weight	657.32
Exact Mass	657.023
CAS #	782387-91-1
Related CAS #	782387-91-1;35997-69-4 (HCl);
PubChem CID	163323790
Appearance	Light brown to brown solid powder
LogP	7.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Heavy Atom Count	32
Complexity	588
Defined Atom Stereocenter Count	0
SMILES	C1CN(CCCOC2=C(C=C(C(C3C4=CC=CC=C4OC=3CCCC)=O)C=C2I)I)CC1
InChi Key	NKCYHTOLLMRNJO-UHFFFAOYSA-N
InChi Code	InChI=1S/C26H29I2NO3/c1-2-3-10-23-24(19-9-4-5-11-22(19)32-23)25(30)18-16-20(27)26(21(28)17-18)31-15-8-14-29-12-6-7-13-29/h4-5,9,11,16-17H,2-3,6-8,10,12-15H2,1H3
Chemical Name	(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone
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-Guided Design of a Small-Molecule Activator of Sirtuin-3 that Modulates Autophagy in Triple Negative Breast Cancer. J Med Chem. 2021 Oct 14;64(19):14192-14216.

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (152.13 mM )

Solubility (In Vivo)

Solubility in Formulation 1: 1.25 mg/mL (1.90 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 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: 1.25 mg/mL (1.90 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 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: ≥ 1.25 mg/mL (1.90 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 12.5 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	1.5213 mL	7.6066 mL	15.2133 mL
	5 mM	0.3043 mL	1.5213 mL	3.0427 mL
	10 mM	0.1521 mL	0.7607 mL	1.5213 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.