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PF-00835231 (PF-835231) is a potent 3CLpro [main protease (Mpro)] inhibitor developed by Pfizer for COVID-19 treatment. It is the active component of the phosphate prodrug PF-07304814. 3CL protease is a virally encoded protein essentialfor a broad spectrum of coronaviruses with no close human analogs. PF-00835231 exhibited potent in vitro antiviral activity against SARS-CoV-2 as a single agent. PF-00835231 has additive/synergistic activity in combination with remdesivir.
| Targets |
3CLpro
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|---|---|
| References |
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| Additional Infomation |
PF-00835231 is a primary alcohol resulting from the cleavage of the phosphate group of the prodrug PF-07304814. It is an inhibitor of SARS-CoV-1 and -2 main protease (3CLpro) and exhibits potent in vitro antiviral activity. It has a role as an anticoronaviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and a drug metabolite. It is an aromatic ether, a L-leucine derivative, an indolecarboxamide, a member of pyrrolidin-2-ones, a secondary carboxamide and a primary alcohol.
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| Molecular Formula |
C24H32N4O6
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|---|---|
| Molecular Weight |
472.534086227417
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| Exact Mass |
472.232
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| Elemental Analysis |
C, 61.00; H, 6.83; N, 11.86; O, 20.31
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| CAS # |
870153-29-0
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| Related CAS # |
870153-29-0 70153-89-2 (racemic);870153-90-5; 870153-91-6;
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| PubChem CID |
11561899
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| Appearance |
White to off-white solid powder
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| LogP |
1.6
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| Hydrogen Bond Donor Count |
5
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
11
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| Heavy Atom Count |
34
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| Complexity |
760
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| Defined Atom Stereocenter Count |
3
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| SMILES |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO)NC(=O)C2=CC3=C(N2)C=CC=C3OC
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| InChi Key |
QDIMHKWNHMVDJB-WBAXXEDZSA-N
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| InChi Code |
InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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| Chemical Name |
N-((S)-1-(((S)-4-hydroxy-3-oxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-methoxy-1H-indole-2-carboxamide
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| Synonyms |
PF 00835231; PF-00835231; PF00835231; PF 835231; PF-835231; PF835231;
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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 : ~250 mg/mL (~529.07 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.40 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 (4.40 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: ≥ 2.08 mg/mL (4.40 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 | 2.1163 mL | 10.5813 mL | 21.1627 mL | |
| 5 mM | 0.4233 mL | 2.1163 mL | 4.2325 mL | |
| 10 mM | 0.2116 mL | 1.0581 mL | 2.1163 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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