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123040-69-7 分子结构
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N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide hydrochloride

ChemBase编号:73242
分子式:C17H21Cl2N3O3
平均质量:386.27294
单一同位素质量:385.09599691
SMILES和InChIs

SMILES:
c1c(c2c(cc1Cl)N(C(=O)CO2)C)C(=O)NC1C2CCN(C1)CC2.Cl
Canonical SMILES:
Clc1cc2N(C)C(=O)COc2c(c1)C(=O)NC1CN2CCC1CC2.Cl
InChI:
InChI=1S/C17H20ClN3O3.ClH/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1H
InChIKey:
DBMKBKPJYAHLQP-UHFFFAOYSA-N

引用这个纪录

CBID:73242 http://www.chembase.cn/molecule-73242.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide hydrochloride
IUPAC传统名
azasetron hydrochloride
别名
N-1-Azabicyclo[2.2.2]-oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxamide Hydrochloride
Azasetron Hydrochloride
Y-25130
Azasetron HCl
CAS号
123040-69-7
123040-16-4
PubChem SID
162038162
PubChem CID
115000

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
PubChem 115000 external link

理论计算性质

理论计算性质

JChem
Acid pKa 13.510593  质子受体
质子供体 LogD (pH = 5.5) -1.5089439 
LogD (pH = 7.4) 0.19647564  Log P 0.67269003 
摩尔折射率 90.6912 cm3 极化性 34.724697 Å3
极化表面积 61.88 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
Water expand 查看数据来源
外观
White to Off-White Solid expand 查看数据来源
熔点
290-296°C expand 查看数据来源
保存条件
-20°C expand 查看数据来源
Hygroscopic, -20°C Freezer, Under inert atmosphere expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
作用靶点
5-HT Receptor expand 查看数据来源
Serotonin receptor expand 查看数据来源
成盐信息
HCl expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals TRC TRC
Selleck Chemicals -  S2018 external link
Research Area: Cancer
Biological Activity:
Y-25130 hydrochloride is a selective and potent 5-HT3 antagonist with a Ki of 2.9 nM. [1] Y-25130 hydrochloride is a hydrochloride salt form of Y-25130.Y-25130 prevents the emesis induced by the combined treatment of doxorubicin and cyclophosphamide in ferrets. The antiemetic effect of Y-25130 is more potent than that of metoclopramide, almost the same as that of granisetron and less potent than that of ondansetron. The antiemetic effect of Y-25130 on cisplatin-induced emesis in ferrets is very similar to that of ondansetron. In conclusion, Y-25130 is an orally active antiemetic compound against cisplatin and doxorubicin/cyclophosphamide- induced emeses. Addtionally, Y-25130 reveals low affinity for histamine H1 receptors with an IC50 of 4.4 μM. However, Y-25130 could not reveal any affinities for the other receptors (5-HT1A, 5-HT2, dopamine D1, dopamine D2, alpha 1-adrenoceptor, alpha 2-adrenoceptor, muscarine and benzodiazepine) even at a 10 μM concentration. In the isolated rabbit heart, Y-25130 antagonizes the indirect sympathomimetic responses to 5-HT (pA2 value = 10.06). [2]References on Y-25130 HCl[1] Jpn J Pharmacol., 1993, 63(3):377-83[2] Jpn J Pharmacol., 1992, 59(4):443-8
Toronto Research Chemicals -  A802800 external link
A 5-HT3 receptor antagonist. Used as an antiemetic.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Sato N, et al. Jpn J Pharmacol. 1992; 59(4):443-8.
  • Sato, N., et al.: Japan J. Pharmacol., 59, 443 (1992)
  • Haga, K., et al.: Japan J. Pharmacol., 63, 377 (1993)
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专利

专利

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