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J2614330计算溶液所需的质量、体积或浓度。
| 活性类型 | 活性值-log(M) | 作用机制 | 期刊 | 参考文献(PubMed IDs) |
|---|
BAY 1436032, 异柠檬酸脱氢酶 [NADP] 细胞质抑制剂
有货
为什么选择此级别
Moligand™ 级 提供 ≥98% 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
-20°C储存。超低温运输 。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
BAY 1436032 BAY-1436032 is a highly selective, potent and orally available inhibitor of mutant Isocitrate Dehydrogenase 1 (mIDH1) . It is a double-digit nanomolar and selective pan-inhibitor of the enzymatic activity of various IDH1-R132X mutants in vitro and displays potent inhibition of 2-HG release (nanomolar range) in patient derived and engineered cell lines expressing different IDH1 mutants.
Targets
IDH1 (R132H) (Cell-free assay); IDH1 (R132C) (Cell-free assay) 15 nM; 15 nM
In vitro
BAY 1436032 exhibits an IC50 of 15 nM for mutant IDH1R132H protein and virtually no effect on wild-type IDH1 and the structurally related IDH2 proteins with IC50 of 20 and >100 µM, respectively. BAY 1436032 not only reduces 2-HG levels in cells with the IDH1R132H or the IDH1R132C mutations, but also in those with the R132G, R132S or R132L mutations with equal efficiency. There is no inhibition of IDH2 R172M. BAY 1436032 reduces proliferation and induces differentiation in primary glioma cultures. BAY 1436032 reveals low metabolic clearance (CL) in vitro in rat hepatocytes and mice liver microsomes.
In vivo
The pharmacokinetic properties of BAY 1436032 allow for oral administration. In vivo pharmacokinetics (PK) in rats shows low CL and high oral bioavailability. Oral administration of BAY 1436032 confers a survival benefit to mice transplanted with IDH1 mutant tumors. BAY 1436032 induces differentiation in intracranial xenografts.
Cell Research(from reference)
Cell lines：NCH551b patient-derived glioma cell lines
Concentrations：500 nM and 2.5 µM
Incubation Time：1 day
规格
别名
3-(2-((4-(三氟甲氧基)苯基)氨基)-1-((1R,5R)-3,3,5-三甲基环己基)-1H-苯并[d]咪唑-5-基)丙酸
英文别名
BAY-1436032 | US10344004, Test compound Table 3 | SCHEMBL17009632 | BAY 1436032 | s8530 | 3-(2-((4-(trifluoromethoxy)phenyl)amino)-1-((1R,5R)-3,3,5-trimethylcyclohexyl)-1H-benzo[d]imidazol-5-yl)propanoic acid | MS-29100 | EX-A1606 | CHEMBL4206033 | 3-[2-[
规格或纯度
Moligand™, ≥98%
英文名称
BAY 1436032
生化机理
BAY-1436032 是一种高选择性、强效的突变型异柠檬酸脱氢酶 1（mIDH1）口服抑制剂。它在体外对各种 IDH1-R132X 突变体的酶活性具有两位数纳摩尔的选择性泛抑制作用，在患者衍生细胞系和表达不同 IDH1 突变体的工程细胞系中对 2-HG 的释放（纳摩尔范围）具有强效抑制作用。
储存条件
-20°C储存
运输条件
超低温运输
作用类型
抑制剂
作用机制
异柠檬酸脱氢酶 [NADP] 细胞质抑制剂
纯度
≥98%
名称和识别符
分子类型
小分子
IUPAC Name
3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
INCHI
1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1
InChi Key
RNMAUIMMNAHKQR-QFBILLFUSA-N
Smiles
CC1CC(CC(C1)(C)C)N2C3=C(C=C(C=C3)CCC(=O)O)N=C2NC4=CC=C(C=C4)OC(F)(F)F
Isomeric SMILES
C[C@H]1C[C@H](CC(C1)(C)C)N2C3=C(C=C(C=C3)CCC(=O)O)N=C2NC4=CC=C(C=C4)OC(F)(F)F
分子量
489.53
Reaxy-Rn
41384858
Reaxys-RN link address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41384858&ln=
技术文档
高级数据
三维结构
交互式化学结构模型
产品属性
| ALogP | 7.2 |
|---|
关联靶点（人）
IDH1
Tclin
异柠檬酸脱氢酶 [NADP] 细胞质(Isocitrate dehydrogenase [NADP] cytoplasmic)
(2 活性数据)
作用机制
| 作用机制 | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 参考文献 |
|---|
化学和物理性质
溶解性
Solubility (25°C) In vitro DMSO: 98 mg/mL (200.19 mM); Ethanol: 98 mg/mL (200.19 mM); Water: Insoluble;
分子量
489.500 g/mol
XLogP3
7.200
氢键供体数Hydrogen Bond Donor Count
2
氢键受体数Hydrogen Bond Acceptor Count
8
可旋转键计数Rotatable Bond Count
7
精确质量Exact Mass
489.224 Da
单同位素质量Monoisotopic Mass
489.224 Da
拓扑极表面积Topological Polar Surface Area
76.400 Ų
重原子数Heavy Atom Count
35
形式电荷Formal Charge
0
复杂度Complexity
726.000
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
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
质检证书（CoA,COO,BSE/TSE 和分析图谱)
技术文档和文章
溶液计算器
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