Physicochemical Properties
| Molecular Formula | C24H32N3O5F3 |
| Molecular Weight | 499.52318 |
| Exact Mass | 499.229 |
| CAS # | 171964-73-1 |
| PubChem CID | 9892148 |
| Appearance | White to off-white solid powder |
| LogP | 4.2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| Heavy Atom Count | 35 |
| Complexity | 779 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | CC(C)[C@@H](C(N1[C@H](C(N[C@H](C(C(F)(F)F)=O)C(C)C)=O)CCC1)=O)NC(C2=CC=C(OC)C=C2)=O |
| InChi Key | PNILZVBINXNWHW-FHWLQOOXSA-N |
| InChi Code | InChI=1S/C24H32F3N3O5/c1-13(2)18(20(31)24(25,26)27)28-22(33)17-7-6-12-30(17)23(34)19(14(3)4)29-21(32)15-8-10-16(35-5)11-9-15/h8-11,13-14,17-19H,6-7,12H2,1-5H3,(H,28,33)(H,29,32)/t17-,18-,19-/m0/s1 |
| Chemical Name | (2S)-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide |
| 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 |
| 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 Vivo | ZD0892 administration led to decreased myocardial elastolytic activity and coronary microvascular perfusion injury in DBA/2 mice infected with the EMC virus. In mice with viral myocarditis, ZD0892 lessens the pathological severity of myocardial lesions [1]. Rats with advanced pulmonary vascular disease can recover with ZD-0892 [2]. |
| References |
[1]. A serine elastase inhibitor reduces inflammation and fibrosis and preserves cardiac function after experimentally-induced murine myocarditis. Nat Med. 1998 Dec;4(12):1383-91. [2]. Complete reversal of fatal pulmonary hypertension in rats by a serine elastase inhibitor. Nat Med. 2000 Jun;6(6):698-702. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~250 mg/mL (~500.48 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.16 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 (4.16 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 (4.16 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 | 2.0019 mL | 10.0096 mL | 20.0192 mL | |
| 5 mM | 0.4004 mL | 2.0019 mL | 4.0038 mL | |
| 10 mM | 0.2002 mL | 1.0010 mL | 2.0019 mL |