EMD534085

COA

级别和纯度:

≥99%

CAS编号: 858668-07-2
分子式: C₂₅H₃₁F₃N₄O₂
分子量: 476.53
PubChem编号: 23634407

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货号 (SKU)	包装规格	是否现货
E646285-5mg	5mg	期货
E646285-10mg	10mg	期货
E646285-25mg	25mg	期货
E646285-50mg	50mg	期货
E646285-100mg	100mg	期货

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Cell Cycle (7376) Cell Cycle/DNA Damage (2603) Cytoskeleton (497) Kinesin (32)

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基本描述

英文别名	NSC763564 \| NSC-763564 \| Q27273980 \| EMD 534085 \| EX-A2369 \| BCP9000643 \| BDBM50313428 \| BCP0726000144 \| EMD534085 \| EMD-534085 \| 1-(2-(dimethylamino)ethyl)-3-(((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoli
规格或纯度	≥99%
英文名称	EMD534085
生化机理	EMD534085 是有丝分裂驱动蛋白-5 的强效选择性抑制剂，其 IC 50 为 8 nM。
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
产品介绍	EMD534085 is a potent and selective inhibitor of the mitotic kinesin-5 with an IC 50 of 8 nM. In Vitro EMD 534085 does not inhibit any other tested kinesins (BimC, CEN-PE, Chromokinesin, KHC, KIF3C, KIFC3, MKLP-1, and MCAK) at 1 μM or 10 μM concentration, showing selectively over kinesin-5. EMD 534085 binds to the allosteric pocket of kinesin-5. EMD534085 induces rapid cell death in HL60 during mitotic arrest. Caspase-8, −9, −3, −7 are activated; Parp1 is cleaved; Mcl1 and XIAP are degraded in EMD534085-treated HL60 cells. EMD534085 treated HL60 cells also shows significantly accumulated phospho-Histone H3 level starting at 6 hrs post thymidine release. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo In a low dose PK of EMD 534085 in mice the clearance is 1.8 L/h/kg on average, the volume of distribution is 7.4 L/kg and the half life around 2.5 h. The bioavailability in high dose experiments (>10 mg/kg) is always above 50% in mice. Intraperitonal administration of EMD 534085 enables significant systemic exposure in mice leading to a significant tumor growth\nreduction without toxic side effects . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Assay Epithelial cell lines HeLa and MCF7 are synchronized in G2-phase using RO-3306. Cells are treated with 10 µM RO-3306 for 16 hrs, and then are ished and released to either warm growth medium or medium supplemented with 500 nM EMD534085. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:Kinesin-5 8 nM (IC 50 )
纯度	≥99%

关联靶点（人）

KIF11 Tchem 类驱动蛋白KIF11(Kinesin-like protein KIF11) (1 活性数据)

点击查看靶蛋白信息： KIF11

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

COLO 205 (50209 活性数据)

点击查看此靶标相关信息

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

HCT-116 (91556 活性数据)

点击查看此靶标相关信息

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 活性数据)

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活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

KIF11 Tchem Kinesin-like protein 1 (1720 活性数据)

点击查看靶蛋白信息： KIF11

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

KIF2C Tbio Kinesin-like protein KIF2C (17 活性数据)

点击查看靶蛋白信息： KIF2C

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

KIF4A Tbio Chromosome-associated kinesin KIF4A (56 活性数据)

点击查看靶蛋白信息： KIF4A

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

KIF5B Tbio Kinesin-1 heavy chain (22 活性数据)

点击查看靶蛋白信息： KIF5B

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

CENPE Tchem Centromere-associated protein E (102 活性数据)

点击查看靶蛋白信息： CENPE

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

KIF23 Tbio Kinesin-like protein KIF23 (56 活性数据)

点击查看靶蛋白信息： KIF23

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

KIFC3 Tbio Kinesin-like protein KIFC3 (20 活性数据)

点击查看靶蛋白信息： KIFC3

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

KIF3C Tbio Kinesin-like protein KIF3C (9 活性数据)

点击查看靶蛋白信息： KIF3C

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

关联靶点（其它种属）

Mus musculus (284745 活性数据)

点击查看此靶标相关信息

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 活性数据)

点击查看靶蛋白信息： rep

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 活性数据)

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活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

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	1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
INCHI	1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
InChi Key	MARIUIDCPUZLKZ-FUKQBSRTSA-N
Smiles	CN(C)CCNC(=O)NCC1CCC2C(NC3=C(C2O1)C=C(C=C3)C(F)(F)F)C4=CC=CC=C4
Isomeric SMILES	CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](NC3=C([C@H]2O1)C=C(C=C3)C(F)(F)F)C4=CC=CC=C4
关联CAS	1035647-06-3,858668-07-2
PubChem CID	23634407
MeSH Entry Terms	EMD 534085;EMD-534085;EMD534085
分子量	476.53

化学和物理性质

溶解性	DMSO : ≥ 26 mg/mL (54.56 mM)
分子量	476.500 g/mol
XLogP3	3.800
氢键供体数Hydrogen Bond Donor Count	3
氢键受体数Hydrogen Bond Acceptor Count	7
可旋转键计数Rotatable Bond Count	6
精确质量Exact Mass	476.24 Da
单同位素质量Monoisotopic Mass	476.24 Da
拓扑极表面积Topological Polar Surface Area	65.600 Å²
重原子数Heavy Atom Count	34
形式电荷Formal Charge	0
复杂度Complexity	671.000
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	4
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

安全和危险性（GHS）

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