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1262036-50-9 分子结构
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N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H,7aH-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

ChemBase编号:72618
分子式:C18H16F2N4O2S
平均质量:390.4070464
单一同位素质量:390.09620321
SMILES和InChIs

SMILES:
c1c(ccc(n1)C(=O)Nc1ccc(c(c1)[C@@]12N=C(SC[C@@H]1COC2)N)F)F
Canonical SMILES:
Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]12COC[C@H]2CSC(=N1)N)F
InChI:
InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
InChIKey:
NIDRNVHMMDAAIK-YPMLDQLKSA-N

引用这个纪录

CBID:72618 http://www.chembase.cn/molecule-72618.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-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H,7aH-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
IUPAC传统名
N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
别名
LY2886721
LY 2886721
CAS号
1262036-50-9
PubChem SID
162037543
PubChem CID
49837968

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
S2156 external link 加入购物车 请登录
数据来源 数据ID
PubChem 49837968 external link

理论计算性质

理论计算性质

JChem
Acid pKa 10.451235  质子受体
质子供体 LogD (pH = 5.5) 0.60305697 
LogD (pH = 7.4) 2.1102576  Log P 2.4505944 
摩尔折射率 98.783 cm3 极化性 36.72993 Å3
极化表面积 89.6 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 产品相关信息 生物活性(PubChem)
保存条件
-20°C 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 -  S2156 external link
Research Area
Description Neurological Disease
Biological Activity
Description LY2886721 is an BACE inhibitor used for the treatment of Alzheimer’s Disease.
Targets BACE γ-secretase
IC50
In Vitro LY2886721 is an oral, small molecule of ?-site amyloid protein cleaving enzyme (BACE) inhibitor with the potential to inhibit the synthesis of ?-amyloid and thereby to slow the clinical progression of AD. [1] LY2886721 can also targetγ-secretase to nhibit the synthesis of ?-amyloid. [2]
In Vivo
Clinical Trials LY2886721 is currently in a Phase II clinical trial in patients with Mild Cognitive Impairment.
Features
References
[1] Adru studies, 2012
[2] Townsend M, et al. J Alzheimers Dis, 2011, 24 Suppl 2, 43-52.

参考文献

参考文献

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专利

专利

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