N-(2-aminoethyl)-1-aziridineethanamine
基本情報
- CAS
23435-23-6- 標準SMILES
NCCNCCN1CC1- InChIKey
XJNAQZHMIAKQOK-UHFFFAOYSA-N- 分子式
- C6H15N3
- 平均分子量
- 129.2 g/mol
- 単同位体質量
- 129.12659749
概要
N-(2-aminoethyl)-1-aziridine-ethanamine is a primary amino compound that is ethane-1,2-diamine in which the hydrogen on one of the amino groups is replaced by a 2-(aziridin-1-yl)ethyl group. It is a angiotensin-converting enzyme 2 (ACE2) inhibitor and a potential therapeutic agent for treating SARS coronavirus infections. It has a role as an EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor and an anticoronaviral agent. It is a member of aziridines, a primary amino compound and a secondary amino compound. It is functionally related to a diethylenetriamine.
名称と識別子
- 優先名称
- N-(2-aminoethyl)-1-aziridineethanamine
- IUPAC
- N'-[2-(aziridin-1-yl)ethyl]ethane-1,2-diamine
- 英語名
- AZIRIDINE TRIMER
- 分子式
- C6H15N3
- 分子量
- 129.2
名称と別名
N-(2-Aminoethyl)-1-aziridineethanamineK93WMR7E2SUNII-K93WMR7E2SNSC 174041NSC-174041N-(2-aminoethyl)-1-aziridine-ethanamineCHEBI:145998DTXSID70177990PEN-103Aziridine, 1-(2-((2-aminoethyl)amino)ethyl)-N-[2-(aziridin-1-yl)ethyl]ethane-1,2-diamine1,2-Ethanediamine, N-(2-(1-aziridinyl)ethyl)-
名称をさらに表示
AZIRIDINE TRIMER1,2-Ethanediamine, N1-[2-(1-aziridinyl)ethyl]-
Aziridine, 1-[2-[(2-aminoethyl)amino]ethyl]-N(1)-(2-(1-aziridinyl)ethyl)-1,2-ethanediamineN(1)-[2-(aziridin-1-yl)ethyl]ethane-1,2-diamineN1-(2-(1-AZIRIDINYL)ETHYL)-1,2-ETHANEDIAMINE1,2-ETHANEDIAMINE, N1-(2-(1-AZIRIDINYL)ETHYL)-(2-aminoethyl)(2-(aziridin-1-yl)ethyl)amine(2-aminoethyl)[2-(aziridin-1-yl)ethyl]amineN-(2-(aziridin-1-yl)ethyl)ethane-1,2-diamine
データベース識別子
- CAS
23435-23-6- PubChem CID
- 98888
- DTXSID
DTXSID70177990- ChEMBL
CHEMBL398940
物性
構造計算による物性
- XLogP
- -1.3
- 極性表面積
- 41.1 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 5
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 70.7
物理化学的性質
- 沸点
- 96 °C · 96 °C(Press: 10 Torr)
- 比重(密度)
- 0.943 g/cm3 · 0.943 g/cm3(Temp: 23 °C)
- 酸解離定数(Pka)
- 10.06 · 10.06±0.19(Predicted)
化学と産業
薬理情報
Mechanism of Action
Angiotensin II constricts coronary blood vessels and is positively inotropic, which under normal circumstances, would increase vascular resistance and oxygen consumption. This action can eventually lead to myocyte hypertrophy and vascular smooth muscle cell proliferation. N-(2-Aminoethyl)-1-aziridineethanamine may inhibit ACE2, preventing these actions from occurring. N-(2-Aminoethyl)-1-aziridineethanamine binding to ACE2 may lead to a conformational change in ACE2, shifting the residues that would bind SARS-CoV S-glycoprotein, preventing viral attachment and entry.
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