Physicochemical Properties
| Molecular Formula | C22H20F3N7O |
| Molecular Weight | 455.435713768005 |
| Exact Mass | 455.17 |
| Elemental Analysis | C, 58.02; H, 4.43; F, 12.51; N, 21.53; O, 3.51 |
| CAS # | 1093380-42-7 |
| Related CAS # | AD57 hydrochloride;2320261-72-9 |
| PubChem CID | 25011745 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 3.6 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 33 |
| Complexity | 671 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | FC(C1C=CC=C(C=1)NC(NC1C=CC(=CC=1)C1C2=C(N)N=CN=C2N(C(C)C)N=1)=O)(F)F |
| InChi Key | LEERPLGXOHLQPF-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33) |
| Chemical Name | Urea, N-[4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N′-[3-(trifluoromethyl)phenyl]- |
| Synonyms | AD-57; AD 57; AD57; KIRA 1; KIRA-1; KIRA1; |
| 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 Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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
| ln Vitro | In Drosophila larvae, AD57 (0.2 nM) dramatically reduces the lethality of ptc > dRetMEN2B [1]. By lowering the dosage of the erk gene, AD57 (0.1 nM) promotes the lethality of ptc > dRetMEN2B in Drosophila larvae [1]. |
| ln Vivo | In the RETMEN2 model, AD57 suppresses the viability of patient-derived MEN2B (MZ-CRC-1) and MEN2A (TT) cell lines [1]. In a rotating experimental xenograft model, AD57 (20 mg/kg) effectively suppressed TT-based tumor growth without causing considerable cytotoxicity [1]. |
| References |
[1]. Chemical genetic discovery of targets and anti-targets for cancer polypharmacology. Nature. 2012 Jun 6;486(7401):80-4. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~125 mg/mL (~274.46 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.57 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 (4.57 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 (4.57 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 | 2.1957 mL | 10.9784 mL | 21.9568 mL | |
| 5 mM | 0.4391 mL | 2.1957 mL | 4.3914 mL | |
| 10 mM | 0.2196 mL | 1.0978 mL | 2.1957 mL |