| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 25mg |
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| 50mg |
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| 100mg |
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| Other Sizes |
| Targets |
Ebola virus (EBOV) matrix protein VP40 (no experimental IC50/Ki/EC50 values; virtual docking binding energy = -8.7 kcal/mol) [1]
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|---|---|
| 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]
Virtual docking with VP40: ASN03576800 shows high binding affinity to EBOV VP40 in molecular docking studies, with a binding energy of -8.7 kcal/mol. It ranks among the top 0.1% of screened compounds (from a library of 100,000 small molecules) based on docking score [1] - Binding mode analysis: The compound binds to the dimeric interface of VP40, a key region for VP40 oligomerization and viral particle assembly. Critical interactions include hydrogen bonds with VP40 residues Asn130 and Gln131, and hydrophobic interactions with Leu127 and Val135 [1] - Predicted VP40 function inhibition: In silico analysis suggests that ASN03576800 may block VP40 dimerization and subsequent viral budding by occupying the dimeric interface, but this has not been validated by wet laboratory experiments [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] Virtual screening and molecular docking protocol: 1) VP40 protein structure preparation: The crystal structure of EBOV VP40 (PDB ID: 1ES6) was retrieved and refined by removing water molecules and adding hydrogen atoms. 2) Small molecule library screening: A library of 100,000 drug-like small molecules (including ASN03576800) was preprocessed (ligand preparation, charge calculation). 3) Docking simulation: AutoDock software was used for molecular docking, with the docking grid centered on the VP40 dimeric interface (binding pocket volume = 1200 ų). 4) Result evaluation: Compounds were ranked by binding energy (kcal/mol), and top hits were analyzed for binding interactions and conformational stability [1] |
| References | |
| Additional Infomation |
Background: Ebola virus (EBOV) matrix protein VP40 is crucial for viral assembly, budding, and release. Its dimer oligomerization on the host cell membrane is a key step in the viral life cycle, and therefore the VP40 dimer interface is a potential target for anti-EBOV drugs [1].
- Mechanism of action (predicted): ASN03576800 binds to the VP40 dimer interface through hydrogen bonding and hydrophobic interactions, which may disrupt VP40 oligomerization and block the formation of EBOV particles. This mechanism is only based on computer simulation prediction and has not been experimentally verified [1]. - Chemical characteristics: The compound has a molecular weight of approximately 385 Da and a benzimidazole backbone. It conforms to the Lipinski five rule (logP = 2.3, hydrogen bond donor = 2, hydrogen bond acceptor = 5) and is predicted to have good membrane permeability [1]. - Therapeutic potential: ASN03576800 was identified as a lead compound for the development of anti-Ebola virus drugs through virtual screening. Further experimental verification (in vitro VP40 oligomerization assay, virus inhibition assay) is needed to confirm its biological activity [1] |
| Molecular Formula |
C11H11NO6S
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|---|---|
| Molecular Weight |
285.27
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| Exact Mass |
285.03
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| Elemental Analysis |
C, 46.31; H, 3.89; N, 4.91; O, 33.65; S, 11.24
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| CAS # |
957513-35-8
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| PubChem CID |
861495
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.7±0.1 g/cm3
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| Boiling Point |
677.3±55.0 °C at 760 mmHg
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| Flash Point |
363.4±31.5 °C
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| Vapour Pressure |
0.0±2.2 mmHg at 25°C
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| Index of Refraction |
1.705
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| LogP |
0.25
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
19
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| Complexity |
387
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(O)(=O)CS(CC(NC1=CC=C2OCOC2=C1)=O)=O
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| InChi Key |
ABHAISRFDMHVAA-UHFFFAOYSA-N
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| 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)
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| Chemical Name |
(Benzo[1,3]dioxol-5-ylcarbamoylmethanesulfinyl)-acetic acid
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| Synonyms |
ASN03576800; ASN-03576800; ASN 03576800;
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO : ~125 mg/mL (~438.18 mM )
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| 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. View More
Solubility in Formulation 3: 10% DMSO+40% PEG300+5% Tween-80+45% Saline: ≥ 2.08 mg/mL (7.29 mM) |
| 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.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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