Aurora kinase inhibitor III, a 2,4-dianilinopyrimidine compound, is a novel, potent, highly selective, cell-permeable and ATP-competitive inhibitor of aurora related kinase (ARK) with IC50 of 42 nM for Aurora A kinase. With IC50 values of 386, 3,550, 591, 1,980, 2,510, 887, and >10,000 nM, respectively, it is more selective for Aurora A than for BMX, BTK, IGF-1R, c-Src, TRKB, SYK, and EGFR. Numerous tumor types have been studied using aurora kinase inhibitor III. Human and mouse c-myc driven B-cell lymphomas have higher levels of Aurora kinase proteins; research into the inhibition of these proteins may result in novel therapeutic approaches for cancer.
Physicochemical Properties
| Molecular Formula | C21H18F3N5O | |
| Molecular Weight | 413.4 | |
| Exact Mass | 413.146 | |
| Elemental Analysis | C, 61.01; H, 4.39; F, 13.79; N, 16.94; O, 3.87 | |
| CAS # | 879127-16-9 | |
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| PubChem CID | 9549303 | |
| Appearance | White to off-white solid powder | |
| LogP | 5.475 | |
| Hydrogen Bond Donor Count | 3 | |
| Hydrogen Bond Acceptor Count | 8 | |
| Rotatable Bond Count | 6 | |
| Heavy Atom Count | 30 | |
| Complexity | 586 | |
| Defined Atom Stereocenter Count | 0 | |
| SMILES | O=C(C1CC1)NC1C=C(NC2N=C(NC3C=C(C(F)(F)F)C=CC=3)C=CN=2)C=CC=1 |
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| InChi Key | RDTDWGQDFJPTPD-UHFFFAOYSA-N | |
| InChi Code | InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29) | |
| Chemical Name | N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide | |
| Synonyms | Aurora Kinase Inhibitor III; AKI-7169; AKI7169; AKI 7169 | |
| 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 |
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| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| Targets | Aurora A (IC50 = 42 nM) |
| References |
[1]. Structural basis for the inhibition of Aurora A kinase by a novel class of high affinitydisubstituted pyrimidine inhibitors. Bioorg Med Chem Lett. 2007 Feb 1;17(3):688-91. |
Solubility Data
| Solubility (In Vitro) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.03 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 (5.03 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. Solubility in Formulation 3: ≥ 2.08 mg/mL (5.03 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.4190 mL | 12.0948 mL | 24.1896 mL | |
| 5 mM | 0.4838 mL | 2.4190 mL | 4.8379 mL | |
| 10 mM | 0.2419 mL | 1.2095 mL | 2.4190 mL |