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1092540-56-1 分子结构
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(2H3)methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-{[(2H3)methoxycarbonyl]amino}-3,3-bis(2H3)methyl(4,4,4-2H3)butanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate

ChemBase编号:73131
分子式:C38H52N6O7
平均质量:704.85548
单一同位素质量:704.38974803
SMILES和InChIs

SMILES:
C(=O)(N[C@H](C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)O)Cc1ccc(cc1)c1ccccn1)C(C)(C)C)OC
Canonical SMILES:
COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O
InChI:
InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
InChIKey:
AXRYRYVKAWYZBR-GASGPIRDSA-N

引用这个纪录

CBID:73131 http://www.chembase.cn/molecule-73131.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
(2H3)methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-{[(2H3)methoxycarbonyl]amino}-3,3-bis(2H3)methyl(4,4,4-2H3)butanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate
IUPAC传统名
(2H3)methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-{[(2H3)methoxycarbonyl]amino}-3,3-bis(2H3)methyl(4,4,4-2H3)butanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate
别名
Deuterated Atazanivir-D3-1
CAS号
1092540-56-1
PubChem SID
162038051
PubChem CID
25144997

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
S2122 external link 加入购物车 请登录
数据来源 数据ID
PubChem 25144997 external link

理论计算性质

理论计算性质

JChem
Acid pKa 11.919422  质子受体
质子供体 LogD (pH = 5.5) 4.5060835 
LogD (pH = 7.4) 4.5393934  Log P 4.5398483 
摩尔折射率 191.8025 cm3 极化性 76.91037 Å3
极化表面积 171.22 Å2 可自由旋转的化学键 18 
里宾斯基五规则 false 

分子性质

分子性质

安全信息 药理学性质 生物活性(PubChem)
保存条件
-20°C expand 查看数据来源
作用靶点
Infection expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals
Selleck Chemicals -  S2122 external link
Biological Activity
Description Atazanivir-D3-1 is a azapeptide derivative and inhibits HIV protease.
Targets HIV protease
IC50
In Vitro Atazanivir-D3-1 is an azapeptide derivative and is a HIV protease inhibitor. Atazanivir-D3-1 is the sulfate form of an azapeptide derivative.[1] Atazanivir-D3-1 is a deuterium-containing agent with ameliorated ADME properties. Atazanivir-D3-1 displays approximately 50% increase in half life compared with atazanavir. Atazanavir sulfate prevents the formation of mature HIV virions in HIV-1 infected cells by selectively inhibiting virus-specific processing of certain polyproteins (viral Gag and Gag-Pol).[1] Atazanavir sulfate is currently approved for the treatment of HIV infection. Atazanavir is contraindicated for co-administration with medicines that are highly dependent on CYP3A for clearance and for which elevated plasma concentrations are associated with serious and/or life-threatening events. Due to inhibitory effects of atazanavir on CYP3A, CYP2C8, and UGTIAl, caution is advised when prescribing. Common adverse events associated with atazanavir include hyperbilirubinemia, rash, nausea, headache, mid jaundice/sclcral icterus.[1]
In Vivo
Clinical Trials
Features
References
[1] Harbeson, S.L., et al. Eur. Pat. Appl. 2008, 59 pp. EP 2003120 A1 20081217.

参考文献

参考文献

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专利

专利

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