Physicochemical Properties
| Molecular Formula | C27H32N8O2 |
| Molecular Weight | 500.595384597778 |
| Exact Mass | 500.264 |
| CAS # | 2750001-23-9 |
| PubChem CID | 146241312 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 2.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 37 |
| Complexity | 733 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CC1=C(C(C)=NC2=NC(C)=NN12)O[C@@H]1CCN(C2C=CC(C3N=NC(CN4CCOCC4)=CC=3)=CC=2)C1 |
| InChi Key | PHDAGSZQGNWGFE-XMMPIXPASA-N |
| InChi Code | InChI=1S/C27H32N8O2/c1-18-26(19(2)35-27(28-18)29-20(3)32-35)37-24-10-11-34(17-24)23-7-4-21(5-8-23)25-9-6-22(30-31-25)16-33-12-14-36-15-13-33/h4-9,24H,10-17H2,1-3H3/t24-/m1/s1 |
| Chemical Name | 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]morpholine |
| 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
| Targets | MCT4 1.3 nM (IC50) |
| ln Vitro | With an IC50 of 26 nM, AZD0095 (0-50 µM) suppresses the growth of NCI-H358 cells (high MCT4 expression)[1]. |
| ln Vivo | When combined with cediranib, AZD0095 (100 mg/kg, PO, twice day) reduces the growth of NCI-H358 xenograft tumors in mice[1]. |
| Animal Protocol |
Animal/Disease Models: Murine NCI-H358 xenograft[1] Doses: 100 mg/kg together with Cediranib (3 mg/kg) Route of Administration: Oral administration (po) Experimental Results: decreased tumor growth more efficiently than AZD0095 or AZD2171 alone. |
| References |
[1]. Discovery of Clinical Candidate AZD0095, a Selective Inhibitor of Monocarboxylate Transporter 4 (MCT4) for Oncology. J Med Chem. 2022 Dec 16. |
Solubility Data
| Solubility (In Vitro) | DMSO: 10 mg/mL (19.98 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 1 mg/mL (2.00 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 1 mg/mL (2.00 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 10.0 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: ≥ 1 mg/mL (2.00 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 10.0 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 | 1.9976 mL | 9.9880 mL | 19.9760 mL | |
| 5 mM | 0.3995 mL | 1.9976 mL | 3.9952 mL | |
| 10 mM | 0.1998 mL | 0.9988 mL | 1.9976 mL |