TCS 2314CAS# 317353-73-4 |
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Quality Control & MSDS
3D structure
Package In Stock
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| Cas No. | 317353-73-4 | SDF | Download SDF |
| PubChem ID | 11226207 | Appearance | Powder |
| Formula | C28H34N4O6 | M.Wt | 522.59 |
| Type of Compound | N/A | Storage | Desiccate at -20°C |
| Solubility | Soluble to 100 mM in DMSO and to 50 mM in ethanol | ||
| Chemical Name | 2-[1-[(3S)-4-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid | ||
| SMILES | CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N3CCOCC3C(=O)N4CCC(CC4)CC(=O)O | ||
| Standard InChIKey | ITXAAOWFOURIHK-DEOSSOPVSA-N | ||
| Standard InChI | InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)/t24-/m0/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 | Integrin very late antigen-4 (VLA-4; α4β1) antagonist (IC50 = 4.4 nM). Blocks the activation of inflammatory cells. |
TCS 2314 Dilution Calculator
TCS 2314 Molarity Calculator
| 1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
| 1 mM | 1.9135 mL | 9.5677 mL | 19.1355 mL | 38.2709 mL | 47.8386 mL |
| 5 mM | 0.3827 mL | 1.9135 mL | 3.8271 mL | 7.6542 mL | 9.5677 mL |
| 10 mM | 0.1914 mL | 0.9568 mL | 1.9135 mL | 3.8271 mL | 4.7839 mL |
| 50 mM | 0.0383 mL | 0.1914 mL | 0.3827 mL | 0.7654 mL | 0.9568 mL |
| 100 mM | 0.0191 mL | 0.0957 mL | 0.1914 mL | 0.3827 mL | 0.4784 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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Discovery of trans-4-[1-[[2,5-Dichloro-4-(1-methyl-3-indolylcarboxamido)phenyl]acetyl]-(4S)-me thoxy-(2S)-pyrrolidinylmethoxy]cyclohexanecarboxylic acid: an orally active, selective very late antigen-4 antagonist.[Pubmed:19891440]
J Med Chem. 2009 Dec 24;52(24):7974-92.
We have focused on optimization of the inadequate pharmacokinetic profile of trans-4-substituted cyclohexanecarboxylic acid 5, which is commonly observed in many small molecule very late antigen-4 (VLA-4) antagonists. We modified the lipophilic moiety in 5 and found that reducing the polar surface area of this moiety results in improvement of the PK profile. Consequently, our efforts have led to the discovery of trans-4-[1-[[2,5-dichloro-4-(1-methyl-3-indolylcarboxamido)phenyl]acetyl]-(4S)-me thoxy-(2S)-pyrrolidinylmethoxy]cyclohexanecarboxylic acid (14e) with potent activity (IC(50) = 5.4 nM) and significantly improved bioavailability in rats, dogs, and monkeys (100%, 91%, 68%), which demonstrated excellent oral efficacy in murine and guinea pig models of asthma. Based on its overall profile, compound 14e was progressed into clinical trails. In a single ascending-dose phase I clinical study, compound 14e exhibited favorable oral exposure as expected and had no serious adverse events.
TCS 2314 (compound 3) is orally active and selective very late antigen-4 (VLA-4, α4β1, CD49d/CD29) antagonist with an IC50 of 4.4 nM.
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