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Purity: ≥98%
BAY-218 (BAY218) is a novel, potent and selective small-molecule AhR (aryl hydrocarbon receptor) inhibitor with anticancer activities. It is used as a new modality to counteract tumor immunosuppression.
| ln Vitro |
BAY-218 (Example 23) (72 pM – 20 μM) inhibits AHR in U87 astrocytes, with an IC50 of 39.9 μM [1]. CYP1A1 is inhibited by BAY-218 (1 nM–3 μM). The suppression of TNFα generation by LPS-stimulated human monocytes caused by KA is reversed by BAY-218 (1 μM) [1]. For the human monocyte U937 cell line, the activity, IC50 is 70.7 μM[1].
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|---|---|
| ln Vivo |
Combining BAY-218 (Example 23) with aPD-L1 (oral 30 mg/kg; bid) provides good anti-tumor effects [1].
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| Cell Assay |
RT-PCR[1]
Cell Types: Human monocytes U937 Cell Tested Concentrations: 1 nM-3 μM Incubation Duration: Experimental Results: Regulation of antagonistic ligand-induced AHR genes in a dose-dependent manner. |
| Animal Protocol |
Animal/Disease Models: balb/c (Bagg ALBino) mouse (subcutaneousCT26 cells) [1]
Doses: 30 mg/kg Route of Administration: Orally, twice (two times) daily Experimental Results: In combination with aPD-L1, tumor size was Dramatically diminished. |
| References |
| Molecular Formula |
C20H17CLFN3O3
|
|---|---|
| Molecular Weight |
401.818687200546
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| Exact Mass |
401.094
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| CAS # |
2162982-11-6
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| PubChem CID |
132168144
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| Appearance |
Light yellow to yellow solid powder
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| Density |
1.37±0.1 g/cm3(Predicted)
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| LogP |
3.5
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
5
|
| Heavy Atom Count |
28
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| Complexity |
661
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| Defined Atom Stereocenter Count |
1
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| SMILES |
C[C@@H](CO)NC(=O)C1=CC(=NN(C1=O)C2=CC(=CC=C2)F)C3=CC=C(C=C3)Cl
|
| InChi Key |
RFGRNBWAUZSMBN-LBPRGKRZSA-N
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| InChi Code |
InChI=1S/C20H17ClFN3O3/c1-12(11-26)23-19(27)17-10-18(13-5-7-14(21)8-6-13)24-25(20(17)28)16-4-2-3-15(22)9-16/h2-10,12,26H,11H2,1H3,(H,23,27)/t12-/m0/s1
|
| Chemical Name |
(S)-6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
|
| Synonyms |
BAY2335218; BAY218; BAY-2335218; BAY 218; BAY 2335218; BAY-218;
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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 : ≥ 250 mg/mL (~622.17 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.18 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 (5.18 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 | 2.4887 mL | 12.4434 mL | 24.8868 mL | |
| 5 mM | 0.4977 mL | 2.4887 mL | 4.9774 mL | |
| 10 mM | 0.2489 mL | 1.2443 mL | 2.4887 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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