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Purity: ≥98%
ML167 (also called CID-44968231; NCGC-00188654; ML-167; CID 44968231; NCGC00188654) is a novel, ATP-competitive and highly selective Cdc2-like kinase 4 (Clk4) inhibitor with potential anticancer activity. It exhibits >10-fold selectivity for closely related kinases like Clk1-3 and Dyrk1A/1B, and inhibits Clk4 with an IC50 of 136 nM.
| Targets |
CLK4 (IC50 = 136 nM); CLK1 (IC50 = 1522 nM); CLK2 (IC50 = 1648 nM); DYRK1B (IC50 = 4420 nM); CDK3 (IC50 ＞10000 nM); DYRK1A (IC50 ＞10000 nM)
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| Enzyme Assay |
Every compound was screened through the use of the qHTS approach, which generates concentration-response curves for each compound by assaying it at least seven times. The process for establishing a concentration-titration series between subsequent library plate copies in order to conduct large-scale titration-based screening has been explained. In summary, the inter-plate dilution method used in qHTS involves the highest concentration of a set of compounds in DMSO on the first plate, with the same compounds in the same well locations but at successively lower concentrations on subsequent plates. With the help of the above-described protocol, we were able to calculate the plate throughput on the Kalypsys robotic system to be 18 plates/hr, or roughly 7 samples/sec. This implies that a 7 point CRC was obtained on the robotic system once every second.
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| References | |||
| Additional Infomation |
[5-[4-[(5-methyl-2-furanyl)methylamino]-6-quinazolinyl]-2-furanyl]methanol is a member of quinazolines.
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| Molecular Formula |
C19H17N3O3
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| Molecular Weight |
335.36
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| Exact Mass |
335.126
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| Elemental Analysis |
C, 68.05; H, 5.11; N, 12.53; O, 14.31
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| CAS # |
1285702-20-6
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| Related CAS # |
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| PubChem CID |
44968231
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| Appearance |
Off-white to brown solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
531.8±45.0 °C at 760 mmHg
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| Flash Point |
275.4±28.7 °C
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| Vapour Pressure |
0.0±1.5 mmHg at 25°C
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| Index of Refraction |
1.679
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| LogP |
2.68
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
25
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| Complexity |
438
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| Defined Atom Stereocenter Count |
0
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| SMILES |
OCC1=CC=C(C2=CC3=C(NCC4=CC=C(C)O4)N=CN=C3C=C2)O1
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| InChi Key |
ROCFOIBAEVAOLQ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C19H17N3O3/c1-12-2-4-14(24-12)9-20-19-16-8-13(3-6-17(16)21-11-22-19)18-7-5-15(10-23)25-18/h2-8,11,23H,9-10H2,1H3,(H,20,21,22)
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| Chemical Name |
[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol
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| Synonyms |
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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 |
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| 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) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.67 mg/mL (4.98 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 16.7 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: ≥ 1.67 mg/mL (4.98 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 16.7 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 | 2.9819 mL | 14.9094 mL | 29.8187 mL | |
| 5 mM | 0.5964 mL | 2.9819 mL | 5.9637 mL | |
| 10 mM | 0.2982 mL | 1.4909 mL | 2.9819 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.
 LCMS traces of NCGC00188654/CID 44968231/ML167in PBS buffer, pH 7.4 at 23°C at 0 hours and 48 hours. |
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Structure of NCGC00188654/CID 44968231/ML167and dose response curve for in-house Clk4 assay.An inhibitor of the Cdc2-like kinase 4 (Clk4). |
A. Inhibitory dose response of2in the presence of three different ATP concentrations [1μM (filled circles), 50μM (empty circles), 100μM (empty squares)]. B. Inhibitory dose response of2in the presence of three different peptide.An inhibitor of the Cdc2-like kinase 4 (Clk4). |
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