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| 5mg |
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| 10mg |
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| 25mg |
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| 50mg |
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| 100mg |
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Purity: ≥98%
Simurosertib (formerly known as TAK-931) is a novel, selective and orally bioavailable cycle 7 (CDC7, cell division cycle 7-related protein) kinase inhibitor with anticancer activity. It has an IC50<0.3 nM for inhibiting CDC7. Due to its ability to bind to and inhibit CDC7, which stops DNA replication from starting during mitosis and ultimately results in cell cycle arrest and apoptosis, TAK-931 may have antineoplastic potential. This stops the proliferation of tumor cells that overexpress CDC7. The cell division cycle protein CDC7, a serine/threonine kinase, is overexpressed in many types of cancer and is essential for controlling the advancement of the cell cycle and triggering DNA replication.
| Targets |
Cdc7 (IC50 <0.3 nM)
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| ln Vivo |
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| References | ||
| Additional Infomation |
Simurosertib is under investigation in clinical trial NCT03261947 (A Study to Evaluate the Safety, Tolerability, and Activity of TAK-931 in Participants With Metastatic Pancreatic Cancer, Metastatic Colorectal Cancer, and Other Advanced Solid Tumors).
Simurosertib is an orally bioavailable inhibitor of cell division cycle 7 (cell division cycle 7-related protein kinase; CDC7), with potential antineoplastic activity. Upon administration, simurosertib binds to and inhibits CDC7; this prevents the initiation of DNA replication during mitosis, which causes cell cycle arrest and induces apoptosis. This inhibits cell growth in CDC7-overexpressing tumor cells. CDC7, a serine/threonine kinase and cell division cycle protein, is overexpressed in a variety of cancers and plays a key role in the activation of DNA replication and the regulation of cell cycle progression. |
| Molecular Formula |
C17H19N5OS
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|---|---|
| Molecular Weight |
341.430661439896
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| Exact Mass |
341.131
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| Elemental Analysis |
C, 59.80; H, 5.61; N, 20.51; O, 4.69; S, 9.39
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| CAS # |
1330782-76-7
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| Related CAS # |
2135874-50-7 (hemihydrate);1330782-76-7;
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| PubChem CID |
135564531
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| Appearance |
White to off-white solid powder
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| Density |
1.7±0.1 g/cm3
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| Index of Refraction |
1.870
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| LogP |
1.76
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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 |
2
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| Heavy Atom Count |
24
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| Complexity |
561
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| Defined Atom Stereocenter Count |
1
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| SMILES |
S1C(C2C=NNC=2C)=CC2=C1C(NC([C@@H]1CC3CCN1CC3)=N2)=O
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| InChi Key |
XGVXKJKTISMIOW-ZDUSSCGKSA-N
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| InChi Code |
InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
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| Chemical Name |
2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
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| Synonyms |
TAK931; TAK-931; TAK 931; Simurosertib
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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: 68~75 mg/mL (199.2~219.7 mM)
Ethanol: ~4 mg/mL (~11.7 mM) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.32 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 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. Solubility in Formulation 2: ≥ 2.5 mg/mL (7.32 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 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: ≥ 2.5 mg/mL (7.32 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 | 2.9289 mL | 14.6443 mL | 29.2886 mL | |
| 5 mM | 0.5858 mL | 2.9289 mL | 5.8577 mL | |
| 10 mM | 0.2929 mL | 1.4644 mL | 2.9289 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.
Products are for research use only; We do not sell to patients
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