| 货号 (SKU) | 包装规格 | 是否现货 | 价格 | 数量 |
|---|---|---|---|---|
| A422020-1ml |
1ml |
现货  |
|
| 英文别名 | AZD9496 | 1639042-08-2 | AZD-9496 | (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic acid | DA9P7LN909 | CHEMBL3623004 | AZD 9496 | Selective estrogen receptor degrader AZD9496 | (E)-3-[3,5-d |
|---|---|
| 规格或纯度 | 10mM in DMSO |
| 英文名称 | AZD9496 |
| 生化机理 | AZD9496 是一种口服雌激素受体抑制剂，可在临床前模型中阻断 ER 阳性和 ESR1 突变乳腺肿瘤的生长。 |
| 储存温度 | -80℃储存 |
| 运输条件 | 超低温冰袋运输 |
| 产品介绍 |
Information AZD9496 is an oralestrogen receptorinhibitor that blocks the growth of ER-positive and ESR1 mutant breast tumours in preclinical models. Targets estrogen receptor In vitro AZD9496 showed pmol/L equipotent binding to both ERα and ERβ isoforms. AZD9496 directly targets ERα for downregulation in vitro. And it also antagonizes and downregulates mutant ER in vitro and in vivo. The IC50s of ERα binding, ERα downregulation, ERα antagonism for AZD9496 are 0.82, 0.14 and 0.28 nM, respectively. In vivo AZD9496 showed high oral bioavailability across three species (F% 63, 91, and 74, rat, mouse, and dog, respectively) with generally low volume and clearance across species, albeit a higher clearance in mouse. The percent free levels in human plasma of 0.15% were 5-fold higher than those measured for fulvestrant. AZD9496 is a potent, oral inhibitor of breast tumor growth in vivo. AZD9496 causes tumor regressions in combination with PI3K pathway and CDK4/6 inhibitors and in an estrogen-deprived ER+ model of resistance. This effect was accompanied by a dose-dependent decrease in PR protein levels. AZD9496 is currently being evaluated in a phase I clinical trial. Cell Research(from reference) Cell lines：MCF-7 cells Concentrations：100 nM Incubation Time：0, 10, 20, 30, 40, 50 h |
| ALogP | 2.903 |
|---|---|
| hba_count | 1 |
| HBD Count | 1 |
| Rotatable Bond | 5 |
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| 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 | 小分子 |
|---|---|
| IUPAC Name | (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid |
| INCHI | InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 |
| InChi Key | DFBDRVGWBHBJNR-BBNFHIFMSA-N |
| Canonical SMILES | CC1CC2=C(C(N1CC(C)(C)F)C3=C(C=C(C=C3F)C=CC(=O)O)F)NC4=CC=CC=C24 |
| Isomeric SMILES | C[C@@H]1CC2=C([C@H](N1CC(C)(C)F)C3=C(C=C(C=C3F)/C=C/C(=O)O)F)NC4=CC=CC=C24 |
| 分子量 | 442.47 |
| Reaxy-Rn | 36908304 |
| Reaxys-RN link address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36908304&ln= |
| DMSO(mg / mL) Max Solubility | 88 |
|---|---|
| DMSO(mM) Max Solubility | 198.8835401 |
| Water(mg / mL) Max Solubility | ＜1 |
| 分子量 | 442.500 g/mol |
| XLogP3 | 2.900 |
| 氢键供体数Hydrogen Bond Donor Count | 2 |
| 氢键受体数Hydrogen Bond Acceptor Count | 6 |
| 可旋转键计数Rotatable Bond Count | 5 |
| 精确质量Exact Mass | 442.187 Da |
| 单同位素质量Monoisotopic Mass | 442.187 Da |
| 拓扑极表面积Topological Polar Surface Area | 56.300 Ų |
| 重原子数Heavy Atom Count | 32 |
| 形式电荷Formal Charge | 0 |
| 复杂度Complexity | 705.000 |
| 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 | 2 |
| 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 | 1 |
| 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 | 1 |
| 共价键合单元计数Covalently-Bonded Unit Count | 1 |
| Reaxy-Rn | 36908304 |
|---|---|
| Reaxys-RN link address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36908304&ln= |
| Concentration | 9-11（mmol/L） |
|---|---|
| Proton NMR spectrum | Conforms to Structure |
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