| Size | Price | |
|---|---|---|
| 1mg | ||
| 5mg | ||
| 10mg | ||
| 50mg | ||
| Other Sizes |
| Targets |
HSF1/heat shock factor 1
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|---|---|
| ln Vitro |
Using this screen, researchers identified a potent hit from the kinase-focused deck, bisamide 1 (CCT245232). Following resynthesis, the screening hit was confirmed and displayed a pIC50 = 8.55 ± 0.09 (IC50 = 2.8 nM, n = 49)25 in our HSP72 cell-based enzyme-linked immunosorbent assay (ELISA) in U2OS cells. The HSP72 cell-based ELISA assay is an alternative assay format to the Arrayscan assay for quantifying the induced expression of HSP72 and was used as our primary phenotypic pathway assay throughout the study.26 The IC50 was defined as the concentration that inhibited the signal to 50% of the 17-AAG (250 nM) induced HSP72 expression, relative to the control 17-AAG alone (see Supporting Information for details). The clear structural feature defining this chemotype was the N,N′-4-methyl-1,3-phenylenediamide core (Figure 2). https://pubmed.ncbi.nlm.nih.gov/28004573/
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| References | |
| Additional Infomation |
Phenotypic screens, which focus on measuring and quantifying discrete cellular changes rather than affinity for individual recombinant proteins, have recently attracted renewed interest as an efficient strategy for drug discovery. In this article, we describe the discovery of a new chemical probe, bisamide (CCT251236), identified using an unbiased phenotypic screen to detect inhibitors of the HSF1 stress pathway. The chemical probe is orally bioavailable and displays efficacy in a human ovarian carcinoma xenograft model. By developing cell-based SAR and using chemical proteomics, we identified pirin as a high affinity molecular target, which was confirmed by SPR and crystallography. https://pubmed.ncbi.nlm.nih.gov/28004573/
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| Molecular Formula |
C27H23N3O4
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|---|---|
| Molecular Weight |
453.49
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| Exact Mass |
453.168
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| CAS # |
1693731-14-4
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| PubChem CID |
117996541
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| Appearance |
Off-white to light brown solid powder
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| LogP |
4.3
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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 |
4
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| Heavy Atom Count |
34
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| Complexity |
733
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| Defined Atom Stereocenter Count |
0
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| SMILES |
N1C2C(=CC(C(NC3=CC(NC(C4=CC=C5OCCOC5=C4)=O)=CC=C3C)=O)=CC=2)C=CC=1C
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| InChi Key |
RZQWMJAOUJLEAM-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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| Chemical Name |
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-2-methylquinoline-6-carboxamide
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| Synonyms |
CCT245232; 1693731-14-4; CHEMBL4070633; SCHEMBL16621105; BDBM50234074;
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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 : ~41.67 mg/mL (~91.89 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.59 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 20.8 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: 2.08 mg/mL (4.59 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.2051 mL | 11.0256 mL | 22.0512 mL | |
| 5 mM | 0.4410 mL | 2.2051 mL | 4.4102 mL | |
| 10 mM | 0.2205 mL | 1.1026 mL | 2.2051 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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