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139298-40-1 分子结构
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N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethane-1-sulfonamido; phosphoric acid

ChemBase编号:134253
分子式:C26H32ClN2O8PS
平均质量:599.032641
单一同位素质量:598.1305513
SMILES和InChIs

SMILES:
CN(C/C=C/c1ccc(cc1)Cl)Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(cc1)OC.OP(=O)(O)O
Canonical SMILES:
OP(=O)(O)O.OCCN(S(=O)(=O)c1ccc(cc1)OC)c1ccccc1CN(C/C=C/c1ccc(cc1)Cl)C
InChI:
InChI=1S/C26H29ClN2O4S.H3O4P/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25;1-5(2,3)4/h3-16,30H,17-20H2,1-2H3;(H3,1,2,3,4)/b6-5+;
InChIKey:
NNKJTPOXLIILMB-IPZCTEOASA-N

引用这个纪录

CBID:134253 http://www.chembase.cn/molecule-134253.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-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethane-1-sulfonamido; phosphoric acid
IUPAC传统名
N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-2-hydroxy-S'-(4-methoxyphenyl)ethanesulfonamido; phosphoric acid
别名
N-[2-[N-(4-Chlorocinnamyl)-N-methylaminomethyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide phosphate salt
N-[2-[[[3-(4′-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4′-methoxybenzenesulfonamide phosphate salt
KN-93
CAS号
139298-40-1
MDL号
MFCD03788201
PubChem SID
162228530
PubChem CID
16760530

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
Sigma Aldrich
K1385 external link 加入购物车 请登录
数据来源 数据ID
PubChem 16760530 external link

理论计算性质

理论计算性质

JChem
Acid pKa 15.527495  质子受体
质子供体 LogD (pH = 5.5) 2.273763 
LogD (pH = 7.4) 4.034938  Log P 4.7166443 
摩尔折射率 138.8211 cm3 极化性 54.022114 Å3
极化表面积 70.08 Å2 可自由旋转的化学键 10 
里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
DMSO: soluble1 mg/mL expand 查看数据来源
H2O: soluble expand 查看数据来源
外观
white expand 查看数据来源
德国WGK号
3 expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
纯度
≥98% (HPLC) expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  K1385 external link
Frequently Asked Questions
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Caution
Photosensitive
Biochem/physiol Actions
KN-93 is a selective Ca2+/calmodulin-dependent protein kinase II inhibitor, which has been implicated in the regulation of smooth muscle contractility. CaM kinase II activation was inhibited by KN-93 pretreatment (IC50 ~1 μM). KN-93 inhibited histamine-induced tonic force maintenance, whereas early force development and MLC20 phosphorylation responses during the entire time course were unaffected. Both force development and maintenance in response to KCl were inhibited by KN-93. Rapid increases in KCl-induced MLC20 phosphorylation were also inhibited by KN-93, whereas steady-state MLC20 phosphorylation responses were unaffected. In contrast, phorbol 12,13-dibutyrate (PDBu) did not activate CaM kinase II and PDBu-stimulated force development was unaffected by KN-93. Thus KN-93 appears to target a step(s) essential for force maintenance in response to physiological stimuli, suggesting a role for CaM kinase II in regulating tonic contractile responses in arterial smooth muscle. Pharmacological activation of protein kinase C bypasses the KN-93 sensitive step.

参考文献

参考文献

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专利

专利

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互联网资源

互联网资源

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