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Y06137 (Y0-6137; Y0 6137)is a novel and potent bromodomain BET inhibitor (Kd = 81 nM.) with potential anticancer activity. It may be used for treatment of castration-resistant prostate cancer (CRPC).
| 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 Y06137 (0.001-100 nM, 96 hr in LNCaP, C4-2B, and 22Rv1 cells; 144 hr in VCaP cells). Following a 48-hour treatment with Y06137 (1, 2, 4, 8, and 16 μM), full-length (AR-fl) and AR variant levels were significantly downregulated in 22Rv1 cells [1].
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| ln Vivo |
A mouse C4-2B CRPC xenograft tumor model was used to test the therapeutic efficacy of Y06137 (50 mg/kg, i.p., five times per week for 25 days). Based on the mice's overall body weight and behavior, Y06137 was well tolerated in treated mice [1].
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| Cell Assay |
Cell viability assay [1]
Cell Types: AR-positive prostate cancer cell lines LNCaP, C4-2B, 22Rv1 and VCaP 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 For LNCaP, C4-2B, 22Rv1 and VCaP cells, the IC50 is 0.47, 0.84, 0.70 and 0.29 μM respectively. Western Blot Analysis[1] Cell Types: AR-positive prostate cancer cell line 22Rv1 Tested Concentrations: 1, 2, 4, 8 and 16 μM Incubation Duration: 48 hrs (hours) Experimental Results: Resulted 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 during the 25-day treatment period, with a tumor growth inhibition (TGI) of 51%. |
| 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 |
C27H32N4O2
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|---|---|
| Molecular Weight |
444.568586349487
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| Exact Mass |
444.252
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| CAS # |
2226534-49-0
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| PubChem CID |
137333445
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| Appearance |
Typically exists as solid at room temperature
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| LogP |
5.8
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
33
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| Complexity |
658
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| Defined Atom Stereocenter Count |
1
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| SMILES |
C[C@H]1COCCN1C2=CC3=C(C=C2)N=C(N3CC4CCCCC4)C5=CC6=C(C=C5)ON=C6C
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| InChi Key |
JYCNBHVRGVCHIQ-SFHVURJKSA-N
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| InChi Code |
InChI=1S/C27H32N4O2/c1-18-17-32-13-12-30(18)22-9-10-24-25(15-22)31(16-20-6-4-3-5-7-20)27(28-24)21-8-11-26-23(14-21)19(2)29-33-26/h8-11,14-15,18,20H,3-7,12-13,16-17H2,1-2H3/t18-/m0/s1
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| Chemical Name |
5-[1-(cyclohexylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]benzimidazol-2-yl]-3-methyl-1,2-benzoxazole
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| Synonyms |
Y06137 Y0-6137Y0 6137
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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 : ~62.5 mg/mL (~140.59 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.68 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 (4.68 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 | 2.2494 mL | 11.2468 mL | 22.4936 mL | |
| 5 mM | 0.4499 mL | 2.2494 mL | 4.4987 mL | |
| 10 mM | 0.2249 mL | 1.1247 mL | 2.2494 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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