| Size | Price | Stock | Qty |
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| 500μg |
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| 1mg |
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| 10mg |
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| 25mg |
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Purity: ≥98%
Description: BAY-850 is a novel, potent and isoform selective inhibitor of ATPase family AAA domain-containing protein 2 (ATAD2) with an IC50 of 166 nM. ATAD2 (ANCCA) is an epigenetic regulator and transcriptional cofactor, whose overexpression has been linked to the progress of various cancer types. BAY-850 was identified from a DNA-encoded library screen. It specifically induces ATAD2 bromodomain dimerization and prevents interactions with acetylated histones in vitro, as well as with chromatin in cells. These features qualify BAY-850 as a chemical probe to explore ATAD2 biology.
| ln Vitro |
In the TR-FRET test, BAY-850's IC50 of 166 nM indicates its competitiveness with the monoacetylated histone H4 N-terminal peptide for binding to ATAD2 BD. With an IC50 of 157 nM and a KD of 115 nM, BAY-850 substitutes tetraacetylated peptide. The remarkable isoform specificity of BAY-850 implies a distinct mechanism of action compared to traditional BD inhibitors [1].
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| References |
[1]. Fernández-Montalván AE, et al. Isoform-Selective ATAD2 Chemical Probe with Novel Chemical Structure and Unusual Mode of Action. ACS Chem Biol. 2017 Nov 17;12(11):2730-2736.
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| Molecular Formula |
C38H44CLN5O3
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|---|---|
| Molecular Weight |
654.240668296814
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| CAS # |
2099142-76-2
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| Related CAS # |
2099142-77-3 (isomer);2099142-76-2;2561471-14-3 (HCl);
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| SMILES |
O=C(N[C@H](CC1=CC=C(C#N)C=C1)CNC2CCC(N)CC2)C3=CC(C4=CC=C(CN[C@@H](C5=CC=C(C)C=C5)C)O4)=C(OC)C=C3Cl
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| InChi Key |
BSISGUIVBKDTQO-JLXKDNNHSA-N
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| InChi Code |
InChI=1S/C38H44ClN5O3/c1-24-4-10-28(11-5-24)25(2)42-23-32-16-17-36(47-32)34-19-33(35(39)20-37(34)46-3)38(45)44-31(18-26-6-8-27(21-40)9-7-26)22-43-30-14-12-29(41)13-15-30/h4-11,16-17,19-20,25,29-31,42-43H,12-15,18,22-23,41H2,1-3H3,(H,44,45)/t25-,29?,30?,31-/m1/s1
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| Chemical Name |
N-[(2R)-1-[(4-Aminocyclohexyl)amino]-3-(4-cyanophenyl)propan-2-yl]-2-chloro-4-methoxy-5-[5-({[(1R)-1-(4-methylphenyl)ethyl]amino}methyl)-2-furyl]benzamide
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| Synonyms |
BAY-850; BAY850; BAY 850
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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 (~95.53 mM)
H2O : < 0.1 mg/mL |
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 6.25 mg/mL (9.55 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 62.5 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: ≥ 6.25 mg/mL (9.55 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 62.5 mg/mL clear DMSO stock solution to 900 μL 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 | 1.5285 mL | 7.6425 mL | 15.2849 mL | |
| 5 mM | 0.3057 mL | 1.5285 mL | 3.0570 mL | |
| 10 mM | 0.1528 mL | 0.7642 mL | 1.5285 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.
Discovery of BAY-850.
Cellular target engagement and mechanistic activity of BAY-850.ACS Chem Biol. 2017 Nov 17;12(11):2730-2736. |
Characterization of BAY-850’s mode of action.ACS Chem Biol. 2017 Nov 17;12(11):2730-2736. |
Potency and selectivity of BAY-850.ACS Chem Biol. 2017 Nov 17;12(11):2730-2736. |
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