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TAS4464 (hydrochloride) is a novel, highly potent and selective inhibitor of NEDD8 activating enzyme (NAE), with an IC50 of 0.955 nM, showing superior antitumor activity with prolonged target inhibition. TAS4464 selectively inhibited NAE relative to the other E1s UAE and SAE. TAS4464 showed prolonged target inhibition in human tumor xenograft mouse models; weekly or twice a week TAS4464 administration led to prominent antitumor activity in multiple human tumor xenograft mouse models including both hematologic and solid tumors without marked weight loss. It is a promising agent for the treatment of a variety of tumors including both hematologic and solid tumors.
| Molecular Formula |
C21H24CLFN6O6S
|
|---|---|
| Molecular Weight |
542.968265533447
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| Exact Mass |
542.115
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| CAS # |
1848959-11-4
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| Related CAS # |
TAS4464;1848959-10-3
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| PubChem CID |
124121823
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| Appearance |
Light yellow to khaki solid powder
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| Hydrogen Bond Donor Count |
6
|
| Hydrogen Bond Acceptor Count |
12
|
| Rotatable Bond Count |
8
|
| Heavy Atom Count |
36
|
| Complexity |
911
|
| Defined Atom Stereocenter Count |
4
|
| SMILES |
O[C@@H]1[C@@H]([C@@H](CNS(=O)(=O)N)O[C@H]1N1C=C(C#CC2C(=CC=CC=2OCC)F)C2=C(N=CN=C12)N)O.Cl
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| InChi Key |
CDCFJYCKNAWPTL-WVAMHNCPSA-N
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| InChi Code |
InChI=1S/C21H23FN6O6S.ClH/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)1H/t15-,17-,18-,21-/m1./s1
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| Chemical Name |
A name could not be generated for this structure.
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| Synonyms |
TAS4464 HCl TAS 4464 hydrochloride TAS-4464 hydrochloride
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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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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 : ~100 mg/mL (~184.17 mM)
H2O : ~5 mg/mL (~9.21 mM) |
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.83 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 (3.83 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 (3.83 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 | 1.8417 mL | 9.2086 mL | 18.4172 mL | |
| 5 mM | 0.3683 mL | 1.8417 mL | 3.6834 mL | |
| 10 mM | 0.1842 mL | 0.9209 mL | 1.8417 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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