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Y06036 is a potent BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC). Y06036 bounds to the BRD4(1) bromodomain with Kd values of 82 nM. Y06036 also exhibited high selectivity over other non-BET subfamily members. Y06036 potently inhibited cell growth, colony formation, and the expression of AR, AR regulated genes, and MYC in prostate cancer cell lines. Y06036 also demonstrated therapeutic effects in a C4-2B CRPC xenograft tumor model in mice.
| ln Vitro |
The prostate cancer cell lines LNCaP, C4-2B, 22Rv1, and VCaP show low micromolar or nanomolar potency (IC50: 0.29-2.6 μM) when exposed to Y06036 (0.001-100 nM, 96 hr for LNCaP, C4-2B, and 22Rv1 cells; 144 hr for VCaP cells). Y06036 (1, 2, 4, 8 and 16 μM) treatment for 48 hours significantly reduced the levels of both full-length (AR-fl) and AR variants in 22Rv1 cells [1].
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| ln Vivo |
A mouse C4-2B CRPC xenograft tumor model demonstrated the therapeutic efficacy of Y06036 (50 mg/kg, i.p., five times per week for 25 days). Based on the mice's overall behavior and body weight, Y06036 was well tolerated in treated animals [1].
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| Cell Assay |
Cell viability assay[1]
Cell Types: LNCaP, C4-2B, 22Rv1 and VCaP Prostate cancer cell Tested Concentrations: 0.001-100 μM Incubation Duration: 96 hrs (hours) for LNCaP, C4-2B and 22Rv1; 144 hrs (hours) for VCaP Experimental Results: Inhibition of LNCaP, C4 -2B, 22Rv1 and VCaP cells, IC50 are 1.06, 2.62, 1.50 and 0.63 μM respectively. Western Blot Analysis[1] Cell Types: 22Rv1 Cell Tested Concentrations: 1, 2, 4, 8 and 16 μM Incubation Duration: 48 hrs (hours) Experimental Results: Result in significant downregulation of AR-fl and AR variant levels |
| Animal Protocol |
Animal/Disease Models: 4weeks old male mice (strain: CB-17/IcrHsd-Prkdcscid for C4-2B), C4-2B mouse xenograft model [1]
Doses: 50 mg/kg, 100 μL Route of Administration: peritoneal intravenous (iv) (iv)(i.p.) injection, 5 times per week for 25 days. Experimental Results: Demonstrated strong anti-tumor activity with a tumor growth inhibition (TGI) of 70% during the 25-day treatment period. |
| References |
[1]. Zhang M, et al. Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC). J Med Chem. 2018 Apr 12;61(7):3037-3058.
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| Molecular Formula |
C16H15BRN2O5S
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|---|---|
| Molecular Weight |
427.269
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| Exact Mass |
425.9885
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| CAS # |
1832671-96-1
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| Related CAS # |
1832671-96-1;
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| Appearance |
Typically exists as solids (or liquids in special cases) at room temperature
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| SMILES |
O=S(C1=CC(Br)=CC=C1OC)(NC2=C(OC)C=C(ON=C3C)C3=C2)=O
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| InChi Key |
KVGNGFGTOSOVPB-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C16H15BrN2O5S/c1-9-11-7-12(15(23-3)8-14(11)24-18-9)19-25(20,21)16-6-10(17)4-5-13(16)22-2/h4-8,19H,1-3H3
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| Chemical Name |
5-Bromo-2-methoxy-N-(6-methoxy-3-methylbenzo[d]-isoxazol-5-yl)benzenesulfonamide
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| Synonyms |
Y06036 Y-06036 Y 06036.
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO : ~130 mg/mL (~304.26 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.17 mg/mL (5.08 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 21.7 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: ≥ 2.17 mg/mL (5.08 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 21.7 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 | 2.3404 mL | 11.7022 mL | 23.4044 mL | |
| 5 mM | 0.4681 mL | 2.3404 mL | 4.6809 mL | |
| 10 mM | 0.2340 mL | 1.1702 mL | 2.3404 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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