您当前所在的位置:首页 > 产品中心 > 产品详细信息
873697-71-3 分子结构
点击图片或这里关闭

methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

ChemBase编号:73097
分子式:C20H24FN5O3
平均质量:401.4346632
单一同位素质量:401.18631787
SMILES和InChIs

SMILES:
c1(ncc(cc1)NC(=O)Nc1c(c(ccc1)CN1CCN(CC1)C(=O)OC)F)C
Canonical SMILES:
COC(=O)N1CCN(CC1)Cc1cccc(c1F)NC(=O)Nc1ccc(nc1)C
InChI:
InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
InChIKey:
RFUBTTPMWSKEIW-UHFFFAOYSA-N

引用这个纪录

CBID:73097 http://www.chembase.cn/molecule-73097.html

Collapse All Expand All

名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate
IUPAC传统名
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate
别名
CK-1827452
Omecamtiv mecarbil
CAS号
873697-71-3
PubChem SID
162038017
PubChem CID
11689883

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 价格
Selleck Chemicals
S2623 external link 加入购物车 请登录
数据来源 数据ID
PubChem 11689883 external link

理论计算性质

理论计算性质

JChem
Acid pKa 10.312983  质子受体
质子供体 LogD (pH = 5.5) 1.3768723 
LogD (pH = 7.4) 1.8016069  Log P 1.8097566 
摩尔折射率 109.1914 cm3 极化性 40.259735 Å3
极化表面积 86.8 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

安全信息 药理学性质 产品相关信息 生物活性(PubChem)
保存条件
-20°C expand 查看数据来源
作用靶点
calcium channel expand 查看数据来源
成盐信息
Free Base expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals
Selleck Chemicals -  S2623 external link
Research Area
Description Cancer
Biological Activity
Description Omecamtiv mecarbil (CK-1827452) is a specific cardiac myosin activator and a clinical drug for left ventricular systolic heart failure.
Targets
IC50
In Vitro In vitro, Omecamtiv mecarbil selectively activates cardiac myosin by increasing the myosin ATPase rate. [1] In isolated cardiac myocytes, Omecamtiv mecarbil results in increase of myocyte contractility and overcomes of the myosin inhibitor BDM without increasing the calcium transient or inhibiting the PDE pathway. [1]
In Vivo Omecamtiv mecarbil significantly increases fractional shortening starting at 0.4 mM plasma concentrations in SD rats, sham animals and in rats with heart failure. [1] In conscious dogs with myocardial infarction (MI-sHF), Omecamtiv mecarbil leads to a significant increase in wall thickening (25%), stroke volume (44%), cardiac output (22%) and left ventricular (LV) systolic ejection time (26%). In addition, Omecamtiv mecarbil also results in the decreases of some hemodynamic parameters including heart rate, mean left atrial pressure, and LV end-diastolic pressure. In conscious dogs with left ventricular hypertrophy (LVH-sHF), Omecamtiv mecarbil leads to similar and not statistically different effects on hemodynamic parameters. [2]
Clinical Trials Omecamtiv mecarbil is currently in Phase II clinical trials in patients with Left Ventricular Systolic Dysfunction Hospitalized for Acute Heart Failure.
Features
Protocol
Kinase Assay [1]
Biochemical assays Cardiac S1 myosin and thin filament proteins (actin, troponin complex, and tropomyosin) are prepared from bovine heart or rabbit skeletal muscle. Smooth muscle myosin is prepared from chicken gizzard. ATPase assays are performed in a kinetic fashion using NADH coupled enzyme system at pCa2+ = 6.75. Rates are normalized to a DMSO control.
Animal Study [1]
Animal Models Sprague Dawley rats.
Formulation Omecamtiv mecarbil is dissolved in DMSO and then diluted in water.
Doses ≤1.2 mg/kg/hour
Administration Administered via i.v.
References
[1] Anderson RL, et al. Mol Bio Cell, 2005, 16 (Abstract #1728).
[2] Shen YT, et al. Circ Heart Fail. 2010, 3(4), 522-577.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
正在搜索,请耐心等待...(如果遇到网页错误或者长时间没有结果,请刷新页面[F5])

专利

专利

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

互联网资源

互联网资源

百度图标百度 google iconGoogle