| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg |
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| 50mg | |||
| 100mg | |||
| Other Sizes |
| Targets |
IC50: 4.29 μM (tubulin polymerization)[1]
Tubulin; inhibits tubulin polymerization, disrupting microtubule dynamics and causing cell cycle arrest at G2/M phase. |
|---|---|
| ln Vitro |
S516 exhibits strong cytotoxicity against HL-60, HCT116, and HCT15 cells, with IC50s of 4.8 nM, 42.8 nM, and 24.9 nM, respectively[1]. S516 (Compound 22; 30 nM; 16 hours; HL60 cells) treatment results in a considerable arrest of cells at the G2/M phase, which is followed by apoptosis and the loss of the G0/G1 phase simultaneously[1].
S516 inhibits tubulin polymerization with an IC50 of 4.29 uM in cell-free assays. It exhibits significant antiproliferative activity against various cancer cell lines, including colon, lung, and breast cancer cells, with IC50 values in the low micromolar range. The compound induces G2/M cell cycle arrest and apoptosis. |
| ln Vivo |
In human LX-1 lung cancer and CX-1 colon cancer mouse xenografts, S516 (Compound 22; 5–10 mg/kg; intraperitoneal injection; mice) therapy exhibits encouraging anticancer activity (inhibition ratio (IR)> 63%)[1].
In vivo, S516 exhibits marked antitumor activity in mouse xenograft models, including colon and lung cancer models. As the active metabolite of CKD-516, it is responsible for the antitumor efficacy observed following CKD-516 administration. The compound significantly inhibits tumor growth and prolongs survival in tumor-bearing mice. |
| Enzyme Assay |
Tubulin polymerization assay: Purified bovine brain tubulin (2 mg/mL) is incubated with S516 (0.1-100 uM) in 80 mM PIPES pH 6.9, 2 mM MgCl2, 0.5 mM EGTA, 1 mM GTP at 37degC. Polymerization is monitored by turbidity at 340 nm using a spectrophotometer for 30 minutes. IC50 is calculated as the concentration that inhibits polymerization by 50% compared to vehicle control.
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| Cell Assay |
Cell Cycle Analysis[1]
Cell Types: HL60 cells Tested Concentrations: 30 nM Incubation Duration: 16 hrs (hours) Experimental Results: Caused significant arrest of cells at the G2/M phase, resulting in apoptosis with concomitant loss of G0/G1 phase. Cell proliferation assay: Cancer cell lines (e.g., HCT116, A549, MCF-7) are seeded in 96-well plates (5,000 cells/well) and treated with S516 (0.1-100 uM) for 48-72 hours. Cell viability is measured by MTT or CellTiter-Glo assay, with absorbance read at 570 nm or luminescence measured. IC50 values are calculated from dose-response curves. |
| Animal Protocol |
Animal/Disease Models: Mice bearing 3LL lung cancer[1]
Doses: 5 mg/kg, 10 mg/kg Route of Administration: intraperitoneal (ip)injection Experimental Results: Had promising antitumor activity (inhibition ratio (IR)> 63%). Mouse xenograft model: Female BALB/c nude mice are implanted subcutaneously with human cancer cells (e.g., HCT116, 5×10⁶). When tumors reach ~100-150 mm3, mice are treated with S516 (5-25 mg/kg, i.p. or i.v., daily or every other day) for 14-21 days. Tumor volumes are measured by caliper, and TGI is calculated. Tumors are harvested for histology and immunohistochemistry (Ki-67, cleaved caspase-3). |
| ADME/Pharmacokinetics |
Mouse PK following intravenous administration shows a half-life of approximately 1-2 hours, with moderate clearance and volume of distribution. As the active metabolite of CKD-516, S516 is formed rapidly after prodrug administration. Oral bioavailability of S516 itself is low (<10%). The compound is metabolized by hepatic enzymes and excreted via urine and bile.
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| Toxicity/Toxicokinetics |
In preclinical studies, S516 is tolerated at therapeutic doses with no significant weight loss or organ toxicity. At high doses (>50 mg/kg), myelosuppression and gastrointestinal disturbances may occur due to its antimitotic mechanism. No formal toxicology studies have been published for S516 specifically, but CKD-516 toxicity data are available.
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| References | |
| Additional Infomation |
S516 is a research compound, not FDA-approved. It is the active metabolite of the prodrug CKD-516, which was developed as an antitumor agent targeting tubulin. The compound serves as a tool for studying microtubule dynamics and evaluating tubulin-targeted anticancer therapies. Its marked antitumor activity makes it valuable for cancer research.
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| Molecular Formula |
C21H19N5O4S
|
|---|---|
| Molecular Weight |
437.471662759781
|
| Exact Mass |
437.115
|
| CAS # |
1016543-77-3
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| Related CAS # |
Valecobulin;1188371-47-2;Valecobulin hydrochloride;1240321-53-2
|
| PubChem CID |
46929538
|
| Appearance |
Light yellow to yellow solid powder
|
| LogP |
3.3
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| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
7
|
| Heavy Atom Count |
31
|
| Complexity |
602
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
S1C(N)=NC(=C1)C1=CC=C(C(C2C=C(C(=C(C=2)OC)OC)OC)=O)C(=C1)N1C=NC=N1
|
| InChi Key |
OJZSPKKXYGZDRQ-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C21H19N5O4S/c1-28-17-7-13(8-18(29-2)20(17)30-3)19(27)14-5-4-12(15-9-31-21(22)25-15)6-16(14)26-11-23-10-24-26/h4-11H,1-3H3,(H2,22,25)
|
| Chemical Name |
[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
DMSO : 12.5 mg/mL (28.57 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (2.86 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 12.5 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.2859 mL | 11.4294 mL | 22.8587 mL | |
| 5 mM | 0.4572 mL | 2.2859 mL | 4.5717 mL | |
| 10 mM | 0.2286 mL | 1.1429 mL | 2.2859 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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