| 货号 (SKU) | 包装规格 | 是否现货 | 价格 | 数量 |
|---|---|---|---|---|
| B414460-5mg |
5mg |
期货  |
|
| 英文别名 | BDBM296947 | s9691 | X8BW0MQ5PI | BMS986158 | BMS-986158 | AXC34040 | Bet inhibitor BMS-986158 | (S)-2-(3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-5H-pyrido[3,2-b]indol-7-yl)propan-2-ol | AC-36650 | US10112941, Examp |
|---|---|
| 规格或纯度 | Moligand™, ≥99% |
| 英文名称 | BMS-986158 |
| 生化机理 | BMS-986158是一种强效的BET抑制剂，在NCI-H211小细胞肺癌（SCLC）细胞和MDA-MB231三阴性乳腺癌（TNBC）细胞中的IC50分别为6.6\u2009nM和5\u2009nM。 |
| 储存温度 | -20°C储存 |
| 运输条件 | 超低温冰袋运输 |
| 作用类型 | 抑制剂 |
| 作用机制 | 溴结构域和末端外基团（BET）抑制剂 |
| 产品介绍 |
Information BMS-986158 BMS-986158 is a potent inhibitor of BET with IC50s of 6.6 nM and 5 nM in NCI-H211 small cell lung cancer (SCLC) cells and MDA-MB231 triple negative breast cancer (TNBC) cells, respectively. |
| 纯度 | ≥99% |
| ALogP | 4.1 |
|---|
| 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 |
|---|---|
| IIUPAC Name | 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol |
| INCHI | 1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 |
| InChi Key | KGERZPVQIRYWRK-GDLZYMKVSA-N |
| Smiles | CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3C(C5CCOCC5)C6=CC=CC=C6)C=C(C=C4)C(C)(C)O)N=C2 |
| Isomeric SMILES | CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3[C@@H](C5CCOCC5)C6=CC=CC=C6)C=C(C=C4)C(C)(C)O)N=C2 |
| 分子量 | 495.62 |
| Reaxy-Rn | 28541046 |
| Reaxys-RN link address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28541046&ln= |
| 溶解性 | Solubility (25°C) In vitro DMSO: 25 mg/mL (50.44 mM); Ethanol: 3 mg/mL (6.05 mM); Water: Insoluble; |
|---|---|
| 分子量 | 495.600 g/mol |
| XLogP3 | 4.100 |
| 氢键供体数Hydrogen Bond Donor Count | 1 |
| 氢键受体数Hydrogen Bond Acceptor Count | 5 |
| 可旋转键计数Rotatable Bond Count | 5 |
| 精确质量Exact Mass | 495.263 Da |
| 单同位素质量Monoisotopic Mass | 495.263 Da |
| 拓扑极表面积Topological Polar Surface Area | 78.000 Ų |
| 重原子数Heavy Atom Count | 37 |
| 形式电荷Formal Charge | 0 |
| 复杂度Complexity | 769.000 |
| 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 |
| 1. Shimamura T, Chen Z, Soucheray M, Carretero J, Kikuchi E, Tchaicha JH, Gao Y, Cheng KA, Cohoon TJ, Qi J et al.. (2013) Efficacy of BET bromodomain inhibition in Kras-mutant non-small cell lung cancer.. Clin Cancer Res, 19 (22): (6183-92). [PMID:24045185] |
| 2. Fong CY, Gilan O, Lam EY, Rubin AF, Ftouni S, Tyler D, Stanley K, Sinha D, Yeh P, Morison J et al.. (2015) BET inhibitor resistance emerges from leukaemia stem cells.. Nature, 525 (7570): (538-42). [PMID:26367796] |
| 3. Gavai AV, Norris D, Delucca G, Tortolani D, Tokarski JS, Dodd D, O'Malley D, Zhao Y, Quesnelle C, Gill P et al.. (2021) Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.. J Med Chem, 64 (19): (14247-14265). [PMID:34543572] |
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