| 货号 (SKU) | 包装规格 | 是否现货 | 价格 | 数量 |
|---|---|---|---|---|
| S413995-1mg |
1mg |
期货  |
|
| 英文别名 | Benzenepropanoic acid,α-[[(5S)-5-[3-chloro-2-methyl-4-[2-(4-methyl-1-piperazinyl)ethoxy]phenyl]-6-(5-fluoro-2-furanyl)thieno[2,3-d]pyrimidin-4-yl]oxy]-2-[[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]methoxy]-,(αR) |
|---|---|
| 规格或纯度 | ≥99% |
| 英文名称 | S63845 |
| 生化机理 | S63845 是一种新型的选择性 MCL-1 抑制剂，其 Kd 值为 0.19 nM，与 BCL-2 的其他成员 BCL-2 或 BCL-XL 没有明显的结合。 |
| 储存温度 | -20°C储存 |
| 运输条件 | 超低温冰袋运输 |
| 产品介绍 |
Information S63845 S63845 is a new, selective MCL-1 inhibitor with the Kd value of 0.19 nM and has no discernible binding to the other BCL-2 members, BCL-2 or BCL-XL. Targets human MCL-1 0.19 nM(Kd) In vitro S63845 induces death of cancer cell lines with known reliance on MCL-1, displaying classical hallmarks of apoptosis that are dependent on caspases and BAX/BAK-mediated mitochondrial outer membrane permeabilisation. It has a 6 fold higher affinity for human MCL-1 over mouse MCL-1. S63845 is effective against haematological cancer-derived cell lines in vitro and in vivo and also AML samples, but does not readily kill normal human haematopoietic progenitor cells. In vivo S63845 shows potent anti-tumour activity with an acceptable safety margin as a single agent in several cancers. S63845 is well tolerated by the mice with no significant weight loss observed. Some of solid tumour models shows sensitivity to S63845 monotherapy, while many others are only killed when treated with a combination of S63845 and inhibitors of oncogenic kinases. Cell Research(from reference) Cell lines：HeLa cells Concentrations：0.1, 0.3, 1, 3 μM Incubation Time：4 h |
| 纯度 | ≥99% |
| 作用机制 | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 参考文献 |
|---|
| 分子类型 | 未知 |
|---|---|
| IIUPAC Name | (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid |
| INCHI | 1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/m1/s1 |
| InChi Key | ZFBHXVOCZBPADE-SSEXGKCCSA-N |
| Smiles | CC1=C(C=CC(=C1Cl)OCCN2CCN(CC2)C)C3=C(SC4=NC=NC(=C34)OC(CC5=CC=CC=C5OCC6=CC=NN6CC(F)(F)F)C(=O)O)C7=CC=C(O7)F |
| Isomeric SMILES | CC1=C(C=CC(=C1Cl)OCCN2CCN(CC2)C)C3=C(SC4=NC=NC(=C34)O[C@H](CC5=CC=CC=C5OCC6=CC=NN6CC(F)(F)F)C(=O)O)C7=CC=C(O7)F |
| PubChem CID | 122197581 |
| 分子量 | 829.26 |
| 溶解性 | Solubility (25°C) In vitro DMSO: 100 mg/mL (120.58 mM); Ethanol: 100 mg/mL (120.58 mM); Water: ˂1 mg/mL |
|---|---|
| 分子量 | 829.300 g/mol |
| XLogP3 | 5.700 |
| 氢键供体数Hydrogen Bond Donor Count | 1 |
| 氢键受体数Hydrogen Bond Acceptor Count | 16 |
| 可旋转键计数Rotatable Bond Count | 15 |
| 精确质量Exact Mass | 828.212 Da |
| 单同位素质量Monoisotopic Mass | 828.212 Da |
| 拓扑极表面积Topological Polar Surface Area | 156.000 Ų |
| 重原子数Heavy Atom Count | 57 |
| 形式电荷Formal Charge | 0 |
| 复杂度Complexity | 1300.000 |
| 同位素原子数Isotope Atom Count | 0 |
| 定义的原子立体中心计数Defined Atom Stereocenter Count | 1 |
| 未定义的原子立体中心计数Undefined Atom Stereocenter Count | 0 |
| 定义的键立体中心计数Defined Bond Stereocenter Count | 0 |
| 未定义的键立体中心计数Undefined Bond Stereocenter Count | 0 |
| 所有立体化学键的总数The total count of all stereochemical bonds | 0 |
| 共价键合单元计数Covalently-Bonded Unit Count | 1 |
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