| 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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| 250mg |
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ML188 is a potent and selective non-covalent SARS-CoV 3CLpro inhibitor with an IC50 of 1.5 μM. The X-ray structure of SARS-CoV 3CLpro bound with ML188 was instrumental in guiding subsequent rounds of chemistry optimization. ML188 provides an excellent starting point for the further design and refinement of 3CLpro inhibitors that act by a noncovalent mechanism of action.
| ln Vitro |
In cell culture, ML188 (0-30 μM; 48 hours) effectively inhibits SARS-CoV replication[1].
The SARS-CoV 3CLpro inhibitor Probe ML188 has a non-covalent mode of action, moderate molecular weight, and proven antiviral activity. The antiviral EC50 value of ML188 in both SARS-CoV-infected and mock-infected cells ranges from 12.9 to 13.4 μM[1]. |
|---|---|
| Cell Assay |
Cell Line: Vero E6 cells (mock-infected or infected with SARS-CoV)
Concentration: 3, 4, 5, 8,10, 15, 20, 30 μM Incubation Time: 48 hour Result: Against mock-infected and SARS-CoV infected cells. |
| References | |
| Additional Infomation |
N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-furancarboxamide is a member of furans and an aromatic amide.
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| Molecular Formula |
C26H31N3O3
|
|---|---|
| Molecular Weight |
433.5426
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| Exact Mass |
433.236
|
| Elemental Analysis |
C, 72.03 H, 7.21 N, 9.69 O, 11.07
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| CAS # |
1417700-13-0
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| Related CAS # |
1417699-67-2 (racemic);1417700-12-9 (S-isomer);1417700-13-0 (R-isomer);
|
| PubChem CID |
46897844
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| Appearance |
White to off-white solid powder
|
| LogP |
5
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
4
|
| Rotatable Bond Count |
7
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| Heavy Atom Count |
32
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| Complexity |
644
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| Defined Atom Stereocenter Count |
1
|
| SMILES |
O=C([C@@]([H])(C1=C([H])N=C([H])C([H])=C1[H])N(C(C1=C([H])C([H])=C([H])O1)=O)C1C([H])=C([H])C(=C([H])C=1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
|
| InChi Key |
JXGIYKRRPGCLFV-JOCHJYFZSA-N
|
| InChi Code |
InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1
|
| Chemical Name |
N-[(1R)-2-(tert-Butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
|
| Synonyms |
ML188; ML-188; ML 188;
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| 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)
|
| Solubility (In Vitro) |
DMSO : ~250 mg/mL (~576.65 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 6.25 mg/mL (14.42 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 62.5 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: ≥ 6.25 mg/mL (14.42 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 62.5 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. View More
Solubility in Formulation 3: ≥ 6.25 mg/mL (14.42 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3066 mL | 11.5330 mL | 23.0659 mL | |
| 5 mM | 0.4613 mL | 2.3066 mL | 4.6132 mL | |
| 10 mM | 0.2307 mL | 1.1533 mL | 2.3066 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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