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S516

COA

级别和纯度:

≥98%

CAS编号: 1016543-77-3
分子式: C₂₁H₁₉N₅O₄S
分子量: 437.47
PubChem编号: 46929538

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货号 (SKU)	包装规格	是否现货
S647217-5mg	5mg	期货
S647217-10mg	10mg	期货
S647217-25mg	25mg	期货
S647217-50mg	50mg	期货
S647217-100mg	100mg	期货

查看相关系列

Cell Cycle (7376) Cell Cycle/DNA Damage (2603) Cytoskeleton (497) Microtubule/Tubulin (197)

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基本描述

英文别名	CS-0105868 \| Methanone, [4-(2-amino-4-thiazolyl)-2-(1H-1,2,4-triazol-1-yl)phenyl](3,4,5-trimethoxyphenyl)- \| HY-130233 \| MS-27839 \| SCHEMBL1044496 \| S516 \| S-516 \| [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methano
规格或纯度	≥98%
英文名称	S516
生化机理	S516（化合物 22）是 CKD-516 的活性代谢物，也是一种强效的微管蛋白聚合抑制剂，其 IC 50 为 4.29 μM。S516 具有显著的抗肿瘤活性。
储存温度	-20°C储存
运输条件	超低温冰袋运输
产品介绍	S516 (Compound 22) is an active metabolite of CKD-516 and a potent tubulin polymerization inhibitor with an IC 50 of 4.29 μM. S516 has marked antitumor activity In Vitro S516 has potent cytotoxicity with IC 50 s of 4.8 nM, 42.8 nM and 24.9 nM for HL-60, HCT116 and HCT15 cells, respectively. S516 (Compound 22; 30 nM; 16 hours; HL60 cells) treatmemt causes significant arrest of cells at the G2/M phase, resulting in apoptosis with concomitant loss of G0/G1 phase. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Cycle AnalysisCell Line: HL60 cells Concentration: 30 nM Incubation Time: 16 hours Result: Caused significant arrest of cells at the G2/M phase, resulting in apoptosis with concomitant loss of G0/G1 phase. In Vivo S516 (Compound 22; 5-10 mg/kg; intraperitoneal injection; mice) treatment has promising antitumor activity (inhibition ratio (IR)> 63%) in human LX-1 lung cancer and CX-1 colon cancer mouse xenografts . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Mice bearing 3LL lung cancer Dosage: 5 mg/kg, 10 mg/kg Administration: Intraperitoneal injection Result: Had promising antitumor activity (inhibition ratio (IR)> 63%). Form:Solid IC50& Target:IC50: 4.29 μM (tubulin polymerization)
纯度	≥98%

关联靶点（人）

HL-60 (67320 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

MDA-MB-231 (73002 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

HCT-15 (51914 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

Liver microsomes (16955 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

关联靶点（其它种属）

Rattus norvegicus (775804 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

TUBB2B Tubulin (2175 活性数据)

点击查看靶蛋白信息： TUBB2B

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	[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
INCHI	1S/C21H19N5O4S/c1-28-17-7-13(8-18(29-2)20(17)30-3)19(27)14-5-4-12(15-9-31-21(22)25-15)6-16(14)26-11-23-10-24-26/h4-11H,1-3H3,(H2,22,25)
InChi Key	OJZSPKKXYGZDRQ-UHFFFAOYSA-N
Smiles	COC1=CC(=CC(=C1OC)OC)C(=O)C2=C(C=C(C=C2)C3=CSC(=N3)N)N4C=NC=N4
Isomeric SMILES	COC1=CC(=CC(=C1OC)OC)C(=O)C2=C(C=C(C=C2)C3=CSC(=N3)N)N4C=NC=N4
关联CAS	1016543-77-3
PubChem CID	46929538
分子量	437.47

化学和物理性质

溶解性	DMSO : 12.5 mg/mL (28.57 mM; Need ultrasonic)
分子量	437.500 g/mol
XLogP3	3.300
氢键供体数Hydrogen Bond Donor Count	1
氢键受体数Hydrogen Bond Acceptor Count	9
可旋转键计数Rotatable Bond Count	7
精确质量Exact Mass	437.116 Da
单同位素质量Monoisotopic Mass	437.116 Da
拓扑极表面积Topological Polar Surface Area	143.000 Å²
重原子数Heavy Atom Count	31
形式电荷Formal Charge	0
复杂度Complexity	602.000
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	0
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