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Vps34-IN-2 is a novel and potent inhibitor of Vps34 (IC50s = 2 and 82 nM for enzymatic and cellular assay, respectively).
| ln Vitro |
When using the GFP-FYVE cellular test and the Vps34 enzymatic assay, Vps34-IN-2 (Compound 31) exhibits IC50s of 2 and 82 nM, respectively. Selectivity against class I PI3Ks (IC50 values of 2.7, 4.5, 2.5, and >10 μM on PI3K α, β, δ, and γ isoforms, respectively) and mTOR (IC50>10 μM) is demonstrated by Vps34-IN-2[1].
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| ln Vivo |
Vps34-IN-2 (Compound 31) concentrations can be measured up to 6, 8, and 24 hours (latest sampling time) following intravenous (IV) dosing, depending on the animal. Vps34-IN -2 is quickly absorbed after oral administration (po), with a bioavailability of 85% and maximal plasma concentrations seen at 0.5 hours. At 4 and 8 hours following oral dosage, there are slight concentration returns that are not readily explained. Acute plasma clearance of 2.3 L/h/kg, or 44% of hepatic blood flow in this species, is observed following an intravenous injection of Vps34-IN-2 at a dose of 3 mg/kg. The volume of distribution at steady state is also found to be moderate, and the terminal elimination half-life is short[1].
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| References |
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| Molecular Formula |
C18H25F3N4O3
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|---|---|
| Molecular Weight |
402.411314725876
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| Exact Mass |
402.187
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| CAS # |
1523404-29-6
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| PubChem CID |
72709284
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| Appearance |
White to off-white solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
466.4±55.0 °C at 760 mmHg
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| Flash Point |
235.9±31.5 °C
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| Vapour Pressure |
0.0±1.2 mmHg at 25°C
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| Index of Refraction |
1.581
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| LogP |
1.73
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
28
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| Complexity |
705
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| Defined Atom Stereocenter Count |
2
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| SMILES |
C[C@@H]1COCCN1C2=CC(=O)N3CC[C@H](N(C3=N2)CC(=O)C(C)C)C(F)(F)F
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| InChi Key |
ITCIAOUZMPREOO-OCCSQVGLSA-N
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| InChi Code |
InChI=1S/C18H25F3N4O3/c1-11(2)13(26)9-25-14(18(19,20)21)4-5-24-16(27)8-15(22-17(24)25)23-6-7-28-10-12(23)3/h8,11-12,14H,4-7,9-10H2,1-3H3/t12-,14+/m1/s1
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| Chemical Name |
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
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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) |
Ethanol : ~50 mg/mL (~124.25 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.21 mM) (saturation unknown) in 10% EtOH + 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 25.0 mg/mL clear EtOH 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: ≥ 2.5 mg/mL (6.21 mM) (saturation unknown) in 10% EtOH + 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 25.0 mg/mL clear EtOH 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: ≥ 2.5 mg/mL (6.21 mM) (saturation unknown) in 10% EtOH + 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 | 2.4850 mL | 12.4251 mL | 24.8503 mL | |
| 5 mM | 0.4970 mL | 2.4850 mL | 4.9701 mL | |
| 10 mM | 0.2485 mL | 1.2425 mL | 2.4850 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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