Physicochemical Properties
| Molecular Formula | C39H49N9O5S |
| Molecular Weight | 755.93 |
| Exact Mass | 755.357 |
| CAS # | 2380274-50-8 |
| Related CAS # | AU-16235;2380275-40-9 |
| PubChem CID | 156168451 |
| Appearance | Off-white to yellow solid powder |
| LogP | 3.3 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 11 |
| Heavy Atom Count | 54 |
| Complexity | 1280 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | C(N1C[C@H](O)C[C@H]1C(=O)N[C@H](C1C=CC(C2SC=NC=2C)=CC=1)C)(=O)[C@H](C(C)(C)C)NC(=O)CN1CCN(C2=C(N=NC(C3C=CC=CC=3O)=C2)N)CC1 |
| InChi Key | HDCCMCFIGHIDJR-TUDDPRDOSA-N |
| InChi Code | InChI=1S/C39H49N9O5S/c1-23(25-10-12-26(13-11-25)34-24(2)41-22-54-34)42-37(52)31-18-27(49)20-48(31)38(53)35(39(3,4)5)43-33(51)21-46-14-16-47(17-15-46)30-19-29(44-45-36(30)40)28-8-6-7-9-32(28)50/h6-13,19,22-23,27,31,35,49-50H,14-18,20-21H2,1-5H3,(H2,40,45)(H,42,52)(H,43,51)/t23-,27+,31-,35+/m0/s1 |
| Chemical Name | (2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), 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) |
Biological Activity
| ln Vivo | AU-15330 (10 and 30 mg/kg; intravenously; 5 days per week for 3 weeks) showed no significant toxicity in immunocompetent mice [1]. AU-15330 (60 mg/kg with or without enzalutamide 10 mg/kg; intravenously; 3 days per week; access; 5 days per week for 5 weeks) effectively inhibits tumor growth by more than 20% Causes disease regression in animals. The combination regimen induced the most potent AU-15330 (60 mg/kg with or without 10 mg/kg enzalutamide; iv; 3 days per week; side; 5 days per week for 5 weeks) as a single agent and It interacts well with enzalutamide and strongly inhibits the growth of C4-2B cell line-derived CRPC xenografts in intact mice [1]. AU-15330 (60 mg/kg with or without 10 mg/kg enzalutamide; iv; 3 days per week; sidewall 5 days per week for 5 weeks) significantly inhibits Tumor growth, resulting in tumor regression in more than 30% of animals, was induced in the CRPC variant model of MDA-PCa-146-12 PDX via a tumor-suffocating nozzle [1]. |
| Animal Protocol |
Animal/Disease Models: VCaP castration-resistant tumor model (sixweeks old male CB17 severe combined immunodeficiency (SCID) mice) [1] Doses: 60 mg/kg with or without 10 mg/kg enzalutamide Route of Administration: intravenous (iv) (iv)injection (3 days per week)); po (5 days per week for 5 weeks) Experimental Results: Inhibited tumor growth and induced disease regression in more than 20% of animals. Combination therapy induced the most potent antitumor effect and regression occurred in all animals. Animal/Disease Models: C4-2B non-castrated tumor model (sixweeks old male CB17 severe combined immunodeficiency (SCID) mice) [1] Doses: 60 mg/kg with or without 30 mg/kg enzalutamide Doses: IV (3 days per week); PO (5 days per week for 4 weeks) Experimental Results: As a single agent and synergistically with enzalutamide, strong inhibition of C4-2B cell line in intact mice Growth of derived CRPC xenografts. |
| References |
[1]. Targeting SWI/SNF ATPases in enhancer-addicted prostate cancer. Nature. 2022;601(7893):434-439. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~140 mg/mL (~185.20 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3.5 mg/mL (4.63 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 35.0 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: ≥ 3.5 mg/mL (4.63 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 35.0 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: ≥ 3.5 mg/mL (4.63 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 35.0 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 | 1.3229 mL | 6.6144 mL | 13.2287 mL | |
| 5 mM | 0.2646 mL | 1.3229 mL | 2.6457 mL | |
| 10 mM | 0.1323 mL | 0.6614 mL | 1.3229 mL |