ASN03576800 may be a potent inhibitor of Ebola virus matrix protein VP40 during virus assembly and budding. ASN03576800 occupies the RNA-binding region of VP40.

Physicochemical Properties

Molecular Formula	C11H11NO6S
Molecular Weight	285.27
Exact Mass	285.03
Elemental Analysis	C, 46.31; H, 3.89; N, 4.91; O, 33.65; S, 11.24
CAS #	957513-35-8
PubChem CID	861495
Appearance	Off-white to light yellow solid powder
Density	1.7±0.1 g/cm3
Boiling Point	677.3±55.0 °C at 760 mmHg
Flash Point	363.4±31.5 °C
Vapour Pressure	0.0±2.2 mmHg at 25°C
Index of Refraction	1.705
LogP	0.25
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	19
Complexity	387
Defined Atom Stereocenter Count	0
SMILES	C(O)(=O)CS(CC(NC1=CC=C2OCOC2=C1)=O)=O
InChi Key	ABHAISRFDMHVAA-UHFFFAOYSA-N
InChi Code	InChI=1S/C11H11NO6S/c13-10(4-19(16)5-11(14)15)12-7-1-2-8-9(3-7)18-6-17-8/h1-3H,4-6H2,(H,12,13)(H,14,15)
Chemical Name	(Benzo[1,3]dioxol-5-ylcarbamoylmethanesulfinyl)-acetic acid
Synonyms	ASN03576800; ASN-03576800; ASN 03576800;
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	ASN03576800 (2-[2- (1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid) has a good glide score and glide energy (-7.46 & -50.30 kcal/mol). The ligand has a good contact with the specific amino acid residue Arg134 and other residues like Gly126 and Thr173 with the hydrogen bond distances of 2.0, 1.9 and 2.1 Å. The ligand ASN03576800 could be a potent inhibitor for Ebola virus matrix protein VP40 in process of viral assembly and budding process.[1]
Enzyme Assay	Binding mode of ASN03576800 with the RNA binding region of VP40: Docking results showed that the ligand ASN03576800 occupied the RNA binding region of VP40 with a Glide score of -7.66 and the Glide energy is -31.88 Kcal/mol. Two hydrogen bond interactions were identified with the backbone amino acid residue Ala156 and side chain amino acid residues Arg134 and Arg148. Phe157 was involved in the π-π stacking interaction with ligand. Four hydrophobic interactions with the amino acid residues Pro97, Leu98, Ile152, Phe161 and one polar interaction with the amino acid residue Gln155 in the RNA binding region of VP40 were observed .[1]
References	[1]. High-throughput virtual screening and docking studies of matrix protein vp40 of ebola virus. Bioinformation. 2013;9(6):286-92.

Solubility Data

Solubility (In Vitro)

DMSO : ~125 mg/mL (~438.18 mM )

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (7.29 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 20.8 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: ≥ 2.08 mg/mL (7.29 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 20.8 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: 10% DMSO+40% PEG300+5% Tween-80+45% Saline: ≥ 2.08 mg/mL (7.29 mM)  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.5055 mL	17.5273 mL	35.0545 mL
	5 mM	0.7011 mL	3.5055 mL	7.0109 mL
	10 mM	0.3505 mL	1.7527 mL	3.5055 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.