CCT241533 hydrochlorideCHK2 kinase inhibitor, novel CAS# 1431697-96-9 |
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Quality Control & MSDS
Number of papers citing our products
Chemical structure
3D structure
| Cas No. | 1431697-96-9 | SDF | Download SDF |
| PubChem ID | 71576656 | Appearance | Powder |
| Formula | C23H28ClFN4O4 | M.Wt | 478.94 |
| Type of Compound | N/A | Storage | Desiccate at -20°C |
| Solubility | DMSO : ≥ 100 mg/mL (208.79 mM) *"≥" means soluble, but saturation unknown. | ||
| Chemical Name | (6Z)-4-fluoro-6-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one;hydrochloride | ||
| SMILES | CC(C)(C1CNCC1NC2=NC(=C3C=C(C=CC3=O)F)NC4=CC(=C(C=C42)OC)OC)O.Cl | ||
| Standard InChIKey | NGQFGHXAVIGFBF-PRQAREFWSA-N | ||
| Standard InChI | InChI=1S/C23H27FN4O4.ClH/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29;/h5-9,15,17,25-26,30H,10-11H2,1-4H3,(H,27,28);1H/b22-14-;/t15-,17-;/m1./s1 | ||
| General tips | For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months. We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months. Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it. |
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| About Packaging | 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial. 2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial. 3. Try to avoid loss or contamination during the experiment. |
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| Shipping Condition | Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request. | ||
| Description | CCT241533 hydrochloride is a potent and selective ATP competitive inhibitor of CHK2 with an IC50 of 3 nM and Ki of 1.16 nM.In Vitro:CCT241533 hydrochloride inhibits CHK2 with an IC50 of 3 nM and shows minimal cross reactivity against a panel of kinases at 1 μM. X-ray crystallography confirms that CCT241533 binds to CHK2 in the ATP pocket. CCT241533 blocks CHK2 activity in human tumor cell lines in response to DNA damage, as demonstrated by inhibition of CHK2 autophosphorylation at S516, band-shift mobility changes and HDMX degradation. CCT241533 does not potentiate the cytotoxicity of a selection of genotoxic agents in several cell lines. However, CCT241533 significantly potentiates the cytotoxicity of two structurally distinct PARP inhibitors. Clear induction of the pS516 CHK2 signal is seen with a PARP inhibitor alone and this activation is abolished by CCT241533. The cytotoxicity of CCT241533 in HT-29, HeLa and MCF-7, measured as the growth inhibitory IC50(GI50) by SRB assay, is 1.7, 2.2 and 5.1 μM, respectively[1]. CCT241533 hydrochloride is a potent CHK2 inhibitor (IC50=3 nM), with selectivity (63-fold) over CHK1(IC50=190 nM) and low hERG inhibition (IC50=22 μM)[2]. References: | |||||
CCT241533 hydrochloride Dilution Calculator
CCT241533 hydrochloride Molarity Calculator
| 1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
| 1 mM | 2.0879 mL | 10.4397 mL | 20.8794 mL | 41.7589 mL | 52.1986 mL |
| 5 mM | 0.4176 mL | 2.0879 mL | 4.1759 mL | 8.3518 mL | 10.4397 mL |
| 10 mM | 0.2088 mL | 1.044 mL | 2.0879 mL | 4.1759 mL | 5.2199 mL |
| 50 mM | 0.0418 mL | 0.2088 mL | 0.4176 mL | 0.8352 mL | 1.044 mL |
| 100 mM | 0.0209 mL | 0.1044 mL | 0.2088 mL | 0.4176 mL | 0.522 mL |
| * Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations. | |||||
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CHK2 is a checkpoint kinase involved in the ATM-mediated response to double-strand DNA breaks. Inhibitors of CHK2 may increase the efficacy of genotoxic cancer therapies. CCT241533 has been identified and characterized as a novel CHK2 kinase inhibitor.
In vitro: CCT241533 inhibited CHK2 with an IC50 of 3 nmol/L and showed minimal cross-reactivity against a panel of kinases at 1 mmol/L. CCT241533 did not potentiate the cytotoxicity of a selection of genotoxic agents in several cell lines [1]. Moreover, as the most potent CHK2 inhibitor identified in the series, CCT241533 showed potent selectivity (63-fold) over CHK1 and low hERG inhibition [2].
In silico: X-ray crystallography confirmed that CCT241533 bound to CHK2 in the ATP pocket. Overall, the binding mode was found to be very highly conserved relative to previous compounds, with all of the key hydrogen bond interactions maintained. The potency gained with CCT241533 therefore appeared to be due to the presence of the two methoxy substituents occupying the solvent exposed region of the enzyme, and contributions from the isopropyl alcohol substituent [2].
Clinical trial: No clinical data are available currently
References:
[1] Anderson VE, Walton MI, Eve PD, Boxall KJ, Antoni L, Caldwell JJ, Aherne W, Pearl LH, Oliver AW, Collins I, Garrett MD. CCT241533 is a potent and selective inhibitor of CHK2 that potentiates the cytotoxicity of PARP inhibitors. Cancer Res. 2011;71(2):463-72.
[2] Caldwell JJ, Welsh EJ, Matijssen C, Anderson VE, Antoni L, Boxall K, Urban F, Hayes A, Raynaud FI, Rigoreau LJ, Raynham T, Aherne GW, Pearl LH, Oliver AW, Garrett MD, Collins I. Structure-based design of potent and selective 2-(quinazolin-2-yl)phenol inhibitors of checkpoint kinase 2. J Med Chem. 2011;54(2):580-90.
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