DL-Sulforaphane N-acetyl-L-cysteine (SFN-NAC) is an orally active HDAC inhibitor and a metabolite of sulforaphane with a longer half-life and better blood-brain barrier permeability. DL-Sulforaphane N-acetyl-L-cysteine activates autophagy-mediated downregulation of α-tubulin expression through the ERK pathway and can be used in cancer research.

Physicochemical Properties

Molecular Formula	C11H20N2O4S3
Molecular Weight	340.48
Exact Mass	340.058
CAS #	334829-66-2
PubChem CID	71772353
Appearance	Solid powder
Density	1.4±0.1 g/cm3
Melting Point	106-108ºC
Index of Refraction	1.608
LogP	-0.33
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Heavy Atom Count	20
Complexity	377
Defined Atom Stereocenter Count	1
SMILES	CC(N[C@@H](CSC(NCCCCS(C)=O)=S)C(O)=O)=O
InChi Key	IIHBKTCHILXGOT-KMYGYIBBSA-N
InChi Code	InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)/t9-,20?/m0/s1
Chemical Name	(2R)-2-acetamido-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid
Synonyms	SFN-NAC
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

ln Vitro	SFN-NAC (24 h) reduces cell viability with IC50 values of 60.08 μM, 35.20 μM, 39.11 μM, and 36.20 μM for HA cells, U87MG cells, U373MG cells, and U87/TR cells, respectively[1]. Cell Cycle Analysis[1] Cell Line: U87MG and U373MG cells Concentration: 0, 30 μM Incubation Time: 24 h Result: Induced cell-cycle arrest in the G2/M phase and triggered apoptosis at the same time.
ln Vivo	SFN-NAC (10 μmol; 6 h; oral gavage; single dose) significantly inhibited HDAC activity in the colonic mucosa of mice[2].
Cell Assay	Western Blot Analysis[1] Cell Types: U87MG and U373MG Tested Concentrations: 0, 10, 20, 30, 40, 50μM Incubation Duration: 24 h Experimental Results: Activated ERK1/2 (Thr202/Tyr204), downregulated α-tubulin, and induced autophagy in a dose-dependent manner. Cell Viability Assay[1] Cell Types: HA, U87MG, U373MG and U87/TR Tested Concentrations: 0, 10, 20, 30, 40, 50, 60, 70, 80, 90 μM for HA and U87MG cells or 0, 10, 20, 30, 40, 50, 60 μM for U373MG and U87/TR cells Incubation Duration: 24 h Experimental Results: Decreased the cell viability of these cell lines in a dose-dependent manner.
Animal Protocol	Animal/Disease Models:mice[2] Doses: 10 μmol Route of Administration: Oral gavage; 6 h; single dose Experimental Results: Significantly inhibited HDAC activity in mouse colon mucosa.
References	[1]. Sulforaphane-N-Acetyl-Cysteine Induces Autophagy Through Activation of ERK1/2 in U87MG and U373MG Cells. Cell Physiol Biochem. 2018;51(2):528-542. [2]. Dietary histone deacetylase inhibitors: from cells to mice to man[C]//Seminars in cancer biology. Academic Press, 2007, 17(5): 363-369.

Solubility Data

Solubility (In Vitro)

DMSO : 10 mg/mL (29.37 mM; with sonication and heat)

Solubility (In Vivo)

Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.9370 mL	14.6852 mL	29.3703 mL
	5 mM	0.5874 mL	2.9370 mL	5.8741 mL
	10 mM	0.2937 mL	1.4685 mL	2.9370 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.