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名称
Dabigatran ethyl ester hydrochloride
别名
达比加群乙酯盐酸盐
英文别名
b-Alanine,N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester | ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride | e
英文名称
Dabigatran ethyl ester hydrochloride
货号
D651763-5mg
包装规格
5mg
储存温度
2-8°C储存,干燥
运输条件
冰袋运输
产品介绍
Dabigatran ethyl ester hydrochloride is a potent inhibitor of ribosyldihydronicotinamide dehydrogenase ( NQO2 ) with an IC 50 value of 0.8 μM and a thrombin inhibitor. In Vitro The K i of dabigatran (ethyl ester hydrochloride) toward NQO2 is 0.9 μM and the IC 50 is 0.8 μM. The ethyl ester group of dabigatran (ethyl ester hydrochloride) significantly extends the interaction surface especially with hydrophobic amino acids such as Ile 128 and Met 154. Dabigatran ethyl ester has higher affinity than Dabigatran to both thrombin and NQO2. Dabigatran is a highly selective, reversible, and potent thrombin inhibitor and is orally available as the prodrug, dabigatran etexilate. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo Dabigatran (K i =4.5 nM) could bind to human thrombin selectively, and reversibly to realize a strong and long-lasting anticoagulant effect. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:IC50: 0.8 μM (NQO2)
生化机理
达比加群乙酯盐酸盐是一种强效的核糖酸二氢烟酰胺脱氢酶(NQO2)抑制剂,IC50 值为 0.8 μM,也是一种凝血酶抑制剂。
CAS号
211914-50-0
分子式
C27H30ClN7O3
分子量
536.04 g/mol
PubChem编号
18412337
Isomeric SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C.Cl
IIUPAC Name
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
INCHI
1S/C27H29N7O3.ClH/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29;/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29);1H
InChi Key
FHWBKCGBULSVFO-UHFFFAOYSA-N
Smiles
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C.Cl
PubChem CID
18412337
溶解性
DMSO : ≥ 50 mg/mL (93.28 mM) H2O : 5 mg/mL (9.33 mM; Need ultrasonic)
氢键供体数Hydrogen Bond Donor Count
4
氢键受体数Hydrogen Bond Acceptor Count
7
可旋转键计数Rotatable Bond Count
11
精确质量Exact Mass
535.21 Da
单同位素质量Monoisotopic Mass
535.21 Da
拓扑极表面积Topological Polar Surface Area
139.000 Ų
重原子数Heavy Atom Count
38
形式电荷Formal Charge
0
复杂度Complexity
788.000
同位素原子数Isotope Atom Count
0
共价键合单元计数Covalently-Bonded Unit Count
2
危险属性
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上下游信息
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Dabigatran ethyl ester hydrochloride 5mg
品牌:阿拉丁
货号:D651763-5mg
级别: -
货期:30天
已售 285 件
¥
721
.08
¥
865
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运费:0 元
规格:
5mg
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