计算溶液所需的质量、体积或浓度。
为什么选择此级别
提供 ≥99% 纯度，适用于对基线干扰要求严格的色谱和分析工作流程。
储存与运输
2-8°C储存,干燥。低温运输 。请查阅批次 COA 获取详细规格。
质量文档
SDS、COA、产品数据表及规格说明书均可下载。可通过批号查询获取批次 COA。
文献证明
在色谱分析、有机合成和交叉偶联反应领域已被 0 篇同行评审文献引用。
概述
BMS-599626 Hydrochloride (AC480 Hydrochloride) is a selective and orally bioavailable HER1 and HER2 inhibitor, with IC 50 s of 20 and 30 nM, respectively. BMS-599626 Hydrochloride displays ~8-fold less potent to HER4 (IC 50 =190 nM), >100-fold to VEGFR2, c-Kit , Lck, MEK. BMS-599626 Hydrochloride inhibits tumor cell proliferation, and has potential to increase tumor response to radiotherapy.
In Vitro
BMS-599626 Hydrochloride inhibits the proliferation of tumor cells that are dependent on HER1/HER2 signaling.BMS-599626 Hydrochloride (0.03-8 μM; 1 huors) results in the inhibition of receptor autophosphorylation, as well as MAPK phosphorylation, with IC 50 s of 0.3 and 0.22 μM, respectively, in Sal2 cells which express a CD8HER2 fusion protein. BMS-599626 Hydrochloride abrogates HER1 and HER2 signaling and inhibited the proliferation of tumor cell lines that are dependent on these receptors, with IC 50 s in the range of 0.24 to 1 μM.In GEO cells, HER1 phosphorylation is stimulated by treatment with EGF and is inhibited by BMS-599626 Hydrochloride (IC 50 =0. 75 μM).There is also nearly complete inhibition of EGF-dependent MAPK (0. 8 μM) but only partial inhibition of AKT signaling.The latter likely reflects the activation of AKT by multiple upstream signals.Treatment of N87 cells with BMS-599626 Hydrochloride leads to the inhibition of HER2 (0. 38 μM), which is expressed to a high level because of gene amplification, as well as MAPK and AKT phosphorylation (0.35 μM for both). At the molecular level, in HN-5 cells the agent (BMS-599626 Hydrochloride) inhibits the expression of pEGFR, pHER2, cyclins D and E, pRb, pAkt, pMAPK, pCDK1 and 2, CDK 6, and Ku70 proteins. BMS-599626 Hydrochloride also induced accumulation of cells in the G1 cell cycle phase, inhibited cell growth, enhanced radiosensitivity, and prolonged the presence of γ-H AX foci up to 24 h after radiation. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
BMS-599626 Hydrochloride (60-240 mg/kg; p.o.; daily for 14 days) results in a dose-dependent inhibition of Sal2 tumor growth . BMS-599626 Hydrochloride treatment results in the inhibition of GEO xenograft tumor growth when given once daily for 14 days. In addition to efficacy in the Sal2, GEO, and KPL4 models, BMS-599626 has similar antitumor activity in other HER2 amplified xenograft models including the BT474 breast and N87 gastric tumors, as well as other HER1-overexpressing non-small-cell lung tumors (A549 and L2987) . BMS-599626 Hydrochloride given before and during irradiation improved the radioresponse of HN5 tumors in vivo. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Athymic female nude mice ( nu/nu mice, Sal2 tumor model) Dosage: 60, 120, 240 mg/kg Administration: Oral; daily for 14 days Result: Resulted in a dose-dependent inhibition of Sal2 tumor growth.
Form:Solid
规格
别名
BMS-599626 盐酸盐
英文别名
AC480 HCl | [(3S)-Morpholin-3-yl]methyl [4-({1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}amino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate--hydrogen chloride (1/1) | 873837-23-1 (HCl) | SW219554-1 | AC-32042 | AC 480 | BMS-599626 (Hydrochloride) |
规格或纯度
≥99%
英文名称
BMS-599626 Hydrochloride
生化机理
BMS-599626 Hydrochloride（AC480 Hydrochloride）是一种选择性口服生物活性 HER1 和 HER2 抑制剂，IC 50 s 分别为 20 和 30 nM。BMS-599626 Hydrochloride 对 HER4（IC 50 =190 nM）的抑制作用低 8 倍，对血管内皮生长因子受体 2（VEGFR2）的抑制作用高 100 倍、
储存条件
2-8°C储存,干燥
运输条件
低温运输
作用类型
抑制剂
纯度
≥99%
名称和识别符
分子类型
小分子
IUPAC Name
[(3S)-morpholin-3-yl]methyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate;hydrochloride
INCHI
1S/C27H27FN8O3.ClH/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18;/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33);1H/t22-;/m0./s1
InChi Key
COUSSRGSHIJMMN-FTBISJDPSA-N
Smiles
CC1=C2C(=NC=NN2C=C1NC(=O)OCC3COCCN3)NC4=CC5=C(C=C4)N(N=C5)CC6=CC(=CC=C6)F.Cl
Isomeric SMILES
CC1=C2C(=NC=NN2C=C1NC(=O)OC[C@@H]3COCCN3)NC4=CC5=C(C=C4)N(N=C5)CC6=CC(=CC=C6)F.Cl
关联CAS
PubChem CID
分子量
567
技术文档
高级数据
系统学分类
分类树（Taxonomy Tree）
| 界（kingdom) | 有机化合物 |
|---|---|
| 超类（Superclass) | 有机杂环化合物 |
| 类（Class) | 苯并吡唑类 |
| 亚类（Subclass） | 吲哚类 |
| 中间层级节点（Intermediate Tree Nodes） | 暂无 |
| 直接上位类(Direct Parent) | 吲哚类 |
| 其他上位类（Alternative Parents） | 吡咯并[2,1-f][1,2,4]三嗪 氟苯类 取代吡咯 1,2,4-三嗪 芳基氟化物 吗啉 咪唑内酰胺类 吡唑类 氨基甲酸酯 杂芳族化合物 氧环化合物 氮杂环化合物 二烷基胺 二烷基醚 羰基化合物 碳氢化合物衍生物 盐酸盐 有机氧化物 有机氟化物 |
| 分子骨架（Molecular Framework) | 芳香族杂多环化合物 |
| 取代基（Substituents） | 1,2,4-三嗪 - 氨基酸 - 芳香族杂多环化合物 - 芳基氟化物 - 芳基卤化物 - 氮杂环 - 吡唑 - 苯基化合物 - 苯并吡唑 - 脲酸酯 - 羰基 - 二烷基醚 - 乙醚 - 氟萘 - 卤苯 - 杂芳香族化合物 - 烃衍生物 - 氟氯烃 - 咪唑内酰胺 - 吲唑 - 单环苯基基团 - Morpholine - 有机硝基化合物 - 有机氧化物 - 有机氧化合物 - 有机氟化物 - 有机卤化物 - 有机氮化合物 - 有机氧化合物 - 氧杂环 - 氧杂吡嗪烷 - 吡唑 - 吡咯 - Pyrrolo[2,1-f][1,2,4]triazine - 二级脂肪胺 - 醛基 - 取代吡咯 - 三嗪 |
| 描述（Description） | 该化合物属于吲唑类有机化合物。这类化合物含有吲唑结构单元，其特征在于吡唑环与苯环共轭。 |
| 外部描述符（External Descriptors） | 暂无 |
三维结构
交互式化学结构模型
化学和物理性质
溶解性
DMSO : 100 mg/mL (176.36 mM; Need ultrasonic)
分子量
567.000 g/mol
XLogP3
氢键供体数Hydrogen Bond Donor Count
4
氢键受体数Hydrogen Bond Acceptor Count
9
可旋转键计数Rotatable Bond Count
8
精确质量Exact Mass
566.196 Da
单同位素质量Monoisotopic Mass
566.196 Da
拓扑极表面积Topological Polar Surface Area
120.000 Ų
重原子数Heavy Atom Count
40
形式电荷Formal Charge
0
复杂度Complexity
828.000
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
2
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C of A & Other Certificates(BSE/TSE, COO):
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溶液计算器
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