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YKL-5-124 (YKL-5124) is a novel, selective, and covalent CDK7 inhibitor (IC50=53.5 nM) with anticancer activity. The enzymatic activity of CDK7/CycH/MAT1 is inhibited with an IC50 of 9.7 nM. Additionally, CDK7 exhibits biochemical and cellular selectivity over structurally related kinases CDK12/13.
| Targets |
CDK7 (IC50 = 53.5 nM); CDK7/Mat1/CycH (IC50 = 9.7 nM); CDK2 (IC50 = 1300 nM); CDK9 (IC50 = 3020 nM)
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|---|---|
| ln Vitro |
YKL-5-124 (0-2000 nM; 72 hours; HAP1 cells) treatment results in a dose-dependent decrease in S-phase cells and an increase in G1/M- and G2/G2-phase cells[1].
YKL-5-124 (0-2000 nM; 24 hours; HAP1 WT cells) treatment inhibits, in a concentration-dependent manner, the phosphorylation of the CDK1 T-loop and, to a lesser extent, the CDK2 T-loop[1]. In HAP1 cells, treatment with YKL-5-124 as a competitor at a concentration of roughly 30 nM inhibits the pull-down of CDK7-cyclin H but has no effect on the pull-down of cyclin K-CDK12/13. At 30 minutes, treatment with 100 nM YKL-5-124 decreases CDK7-cyclin H binding to bioTHZ1 by more than 50%[1]. |
| ln Vivo |
YKL-5-124 is a CDK7 inhibitor.
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| Cell Assay |
Cell Line: HAP1 cells
Concentration: 0 nM, 0.2 nM, 0.7 nM, 2 nM, 6.3 nM, 20 nM, 60 nM, 200 nM, 633.3 nM, 2000 nM Incubation Time: 72 hours Result: Caused a dose-dependent increase in G1- and G2/M-phase cells and a corresponding loss of S-phase cells. |
| Animal Protocol |
NSG female mice
2.5 mg/kg i.p. |
| References |
| Molecular Formula |
C28H33N7O3
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|---|---|
| Molecular Weight |
515.6067
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| Exact Mass |
515.264
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| Elemental Analysis |
C, 65.22; H, 6.45; N, 19.02; O, 9.31
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| CAS # |
1957203-01-8
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| Related CAS # |
YKL-5-124 TFA;2748220-93-9
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| PubChem CID |
121443990
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| Appearance |
White to off-white solid powder
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| LogP |
2
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| Hydrogen Bond Donor Count |
4
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
38
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| Complexity |
865
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| Defined Atom Stereocenter Count |
1
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| SMILES |
CC1(C2=C(CN1C(=O)N[C@H](CN(C)C)C3=CC=CC=C3)C(=NN2)NC(=O)C4=CC=C(C=C4)NC(=O)C=C)C
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| InChi Key |
KPABJHHKKJIDGX-JOCHJYFZSA-N
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| InChi Code |
InChI=1S/C28H33N7O3/c1-6-23(36)29-20-14-12-19(13-15-20)26(37)31-25-21-16-35(28(2,3)24(21)32-33-25)27(38)30-22(17-34(4)5)18-10-8-7-9-11-18/h6-15,22H,1,16-17H2,2-5H3,(H,29,36)(H,30,38)(H2,31,32,33,37)/t22-/m1/s1
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| Chemical Name |
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(prop-2-enoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
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| Synonyms |
YKL5-124; YKL-5124; YKL-5 124; YKL-5-124; YKL 5-124
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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: ~100 mg/mL (~194 mM)
Ethanol: ~100 mg/mL (~194 mM) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.03 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 (4.03 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.08 mg/mL (4.03 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.9395 mL | 9.6973 mL | 19.3945 mL | |
| 5 mM | 0.3879 mL | 1.9395 mL | 3.8789 mL | |
| 10 mM | 0.1939 mL | 0.9697 mL | 1.9395 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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