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| Targets |
Werner syndrome RecQ helicase-IN-1 targets Werner syndrome RecQ DNA helicase (WRN). WRN is a DNA helicase and exonuclease that plays a critical role in maintaining genomic integrity. The compound is a selective small molecule inhibitor targeting WRN ATP-dependent helicase.
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| ln Vitro |
For WRN ATPase, Werner syndrome RecQ helicase-IN-1 (example 42) has an IC50 value of 100 nM, and for SW48 and DLD1 WRN-KO cell lines, it has GI50 values of 50 nM and >10 μM, respectively[1].
Werner syndrome RecQ helicase-IN-1 has an IC50 of 100 nM in enzyme activity assays. For SW48 and DLD1 WRN-KO cell lines, it has GI50 values of 50 nM and >10 μM, respectively. It induces cell cycle arrest at the G2 phase in cancer cells when used at 10 μM. |
| ln Vivo |
In vivo activity data for Werner syndrome RecQ helicase-IN-1 are limited. As a WRN inhibitor, it is expected to have antitumor effects in xenograft models of WRN-dependent cancers. Further in vivo studies are needed to fully characterize its efficacy and safety profile.
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| Enzyme Assay |
In vitro enzyme assays measure WRN helicase inhibition using recombinant WRN enzyme. IC50 values are determined by assessing helicase activity in the presence of varying concentrations of the inhibitor. Antiproliferative activity is assessed in cancer cell lines.
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| Cell Assay |
Cell-based assays measure antiproliferative activity in cancer cell lines including SW48 and DLD1 WRN-KO cells. GI50 values are determined by assessing cell viability after treatment. Cell cycle analysis is performed to confirm G2 phase arrest.
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| Animal Protocol |
In vivo efficacy is evaluated in xenograft models of WRN-dependent cancers. The compound's ability to inhibit tumor growth through WRN inhibition is assessed. Further studies are needed to fully characterize its in vivo antitumor activity and pharmacokinetic properties.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for Werner syndrome RecQ helicase-IN-1 are limited. As a small molecule WRN inhibitor, it may have favorable oral bioavailability. Further pharmacokinetic studies are needed to determine its absorption, distribution, metabolism, and excretion properties.
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| Toxicity/Toxicokinetics |
Preclinical toxicity data for Werner syndrome RecQ helicase-IN-1 are limited. As a WRN inhibitor, it may have on-target effects related to DNA replication stress. Standard laboratory safety precautions should be followed. Further toxicological studies are needed for comprehensive safety assessment.
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| References | |
| Additional Infomation |
Werner syndrome RecQ helicase-IN-1 (HRO761) is a potent WRN inhibitor with an IC50 of 100 nM. It induces G2 phase cell cycle arrest in cancer cells. The compound is a valuable research tool for studying WRN biology and has potential therapeutic applications in cancers with WRN dependency.
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| Molecular Formula |
C31H31CLF3N9O5
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|---|---|
| Molecular Weight |
702.08335518837
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| Exact Mass |
701.21
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| CAS # |
2869954-34-5
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| PubChem CID |
166140536
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| Appearance |
White to light yellow solid powder
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| LogP |
4
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
14
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
49
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| Complexity |
1330
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C12=NC(C3=CCOCC3)=NN1C(=O)C(N1CCN(C(C3C(O)=C(C)N=CN=3)=O)CC1)=C(CC)N2CC(NC1=CC=C(C(F)(F)F)C=C1Cl)=O
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| InChi Key |
XKYVECRUZPCRQR-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C31H31ClF3N9O5/c1-3-22-25(41-8-10-42(11-9-41)28(47)24-26(46)17(2)36-16-37-24)29(48)44-30(39-27(40-44)18-6-12-49-13-7-18)43(22)15-23(45)38-21-5-4-19(14-20(21)32)31(33,34)35/h4-6,14,16,46H,3,7-13,15H2,1-2H3,(H,38,45)
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| Chemical Name |
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
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| Synonyms |
Werner syndrome RecQ helicase-IN-1
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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 (~142.4 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.56 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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 25.0 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.4243 mL | 7.1217 mL | 14.2434 mL | |
| 5 mM | 0.2849 mL | 1.4243 mL | 2.8487 mL | |
| 10 mM | 0.1424 mL | 0.7122 mL | 1.4243 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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