BAY 1436032, 异柠檬酸脱氢酶 [NADP] 细胞质抑制剂

脱氢酶抑制剂

COA

级别和纯度:

≥98%

CAS编号: 1803274-65-8
分子式: C₂₆H₃₀F₃N₃O₃
分子量: 489.53
PubChem编号: 118310260

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货号 (SKU)	包装规格	是否现货	价格	数量
B414041-2mg	2mg	期货
B414041-5mg	5mg	期货

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Isocitrate Dehydrogenase (IDH) (30) Metabolic Enzyme/Protease (4889) 脂质代谢 (4331)

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基本描述

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	≥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	异柠檬酸脱氢酶 [NADP] 细胞质抑制剂
产品介绍	Information 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
纯度	≥98%

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)

点击查看靶蛋白信息： IDH1

活性类型	活性值-log(M)	作用机制	期刊	参考文献(PubMed IDs)

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

名称和识别符

分子类型	小分子
IIUPAC 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=

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 Å²
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

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BAY 1436032, 异柠檬酸脱氢酶 [NADP] 细胞质抑制剂

库存信息

库存信息

基本描述

产品属性

关联靶点（人）

作用机制

名称和识别符

化学和物理性质

质检证书（CoA,COO,BSE/TSE 和分析图谱)

溶液计算器

摩尔浓度计算器

稀释计算器

复溶计算器