SIRT1-IN-1 is a selective SIRT1 inhibitor (antagonist) with IC50 of 0.205 μM. SIRT1-IN-1 inhibits SIRT2 with IC50 of 11.5 μM. SIRT1-IN-1 is an indole, a cytomegalovirus (CMV) inhibitor (antagonist) with antiviral effect.

Physicochemical Properties

Molecular Formula	C14H16N2O
Molecular Weight	228.29
Exact Mass	228.126
CAS #	352554-02-0
PubChem CID	661302
Appearance	Light yellow to yellow solid powder
LogP	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	17
Complexity	317
Defined Atom Stereocenter Count	0
SMILES	CC1=CC=C2C(C3=C(N2)C(C(N)=O)CCC3)=C1
InChi Key	KQWPYXBWZWLRMZ-UHFFFAOYSA-N
InChi Code	InChI=1S/C14H16N2O/c1-8-5-6-12-11(7-8)9-3-2-4-10(14(15)17)13(9)16-12/h5-7,10,16H,2-4H2,1H3,(H2,15,17)
Chemical Name	6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-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
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

Targets	SIRT1 0.205 μM (IC50) SIRT2 11.5 μM (IC50) SIRT3 >100 μM (IC50)
ln Vitro	Compound 2 (SIRT1-IN-1) had minimal impact on HDAC (IC50>100 μM) and SIRT3 (IC50>100 μM)[1].
References	[1]. Discovery of Indoles as Potent and Selective Inhibitors of the Deacetylase SIRT1. J Med Chem. 2005 Dec 15;48(25):8045-54. [2]. Sirtuin Modulators as Inhibitors of Cytomegalovirus. US20160296523A1.

Solubility Data

Solubility (In Vitro)

DMSO : 100 mg/mL (438.04 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (21.90 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 50.0 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: ≥ 5 mg/mL (21.90 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 50.0 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	4.3804 mL	21.9020 mL	43.8039 mL
	5 mM	0.8761 mL	4.3804 mL	8.7608 mL
	10 mM	0.4380 mL	2.1902 mL	4.3804 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.