基本情報
- CAS
195733-43-8- 標準SMILES
CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.Cl- InChIKey
IJFUJIFSUKPWCZ-SQMFDTLJSA-N- 分子式
- C29H39ClN2O6
- 平均分子量
- 547.1 g/mol
- 単同位体質量
- 546.2496647
概要
Atrasentan Hydrochloride is the orally available hydrochloride salt of pyrrolidine-3-carboxylic acid with potential antineoplastic activity. As a selective antagonist of the endothelin-A (ETA) receptor, atrasentan binds selectively to the ETA receptor, which may result in inhibition of endothelin-induced angiogenesis and tumor cell proliferation.
名称と識別子
- 優先名称
- Atrasentan Hydrochloride
- IUPAC
- (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
- 現地名
- アトラセンタン塩酸塩
- 英語名
- Atrasentan hydrochloride
- 分子式
- C29H38N2O6.ClH
- 分子量
- 547.08
名称と別名
Atrasentan hydrochloride195733-43-8Atrasentan HClABBOT-147627E4G31X93ZAA-147627.1DTXSID20173240XinlayNSC720763RefChem:115500DTXCID7095731(2R,3R,4S)-4-(1,3-Benzodioxo-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic Acid Monohydrochloride
名称をさらに表示
アトラセンタン塩酸塩ABT627ABT 627A 147627.1Abbott 147627Unii-E4G31X93zaABT-627 hydrochlorideA-147627 hydrochloride
Atrasentan (hydrochloride)Atrasentan hydrochloride [USAN]3-Pyrrolidinecarboxylicacid,4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-,hydrochloride (1:1), (2R,3R,4S)-ABT-627(2R,3R,4S)-4-(Benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochlorideBS-16407(2R,3R,4S)-1-((Dibutylcarbamoyl)methyl)-2-(p-methoxyphenyl)-4-(3,4-(methylenedioxy)phenyl)-3-pyrrolidinecarboxylic acid, monohydrochloride(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
物性
構造計算による物性
- 極性表面積
- 88.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 7
- 回転可能結合数
- 12
- 重原子数
- 38
- 形式電荷
- 0
- 複雑度
- 734
実験および物理化学的性質
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
物理化学的性質
- 貯蔵温度
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 溶解性
- Soluble in DMSO
- 外見
- Powder
- 色
- Off-white to gray
- InChIKey
- IJFUJIFSUKPWCZ-FZVADPAUNA-N
- SMILES
- C1(=CC2=C(OCO2)C=C1)[C@@H]1[C@@H](C(=O)O)[C@H](C2C=CC(OC)=CC=2)N(CC(N(CCCC)CCCC)=O)C1.Cl |&1:9,10,14,r|
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
安全データ
- wgk
- WGK 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Compounds and drugs that bind to and inhibit or block the activation of ENDOTHELIN A RECECPTORS.
応用分野
説明Atrasentan Hydrochloride is the orally available hydrochloride salt of pyrrolidine-3-carboxylic acid with potential antineoplastic activity. As a selective antagonist of the endothelin-A (ETA) receptor, atrasentan binds selectively to the ETA receptor, which may result in inhibition of endothelin-induced angiogenesis and tumor cell proliferation.
使用Atrasentan belongs to a pyrrolidine and benzodioxole derivative. It is a selective antagonist of the endothelin-A (ETA) receptor and binds selectively to the ETA receptor, which may result in the inhibition of endothelin-induced angiogenesis and tumor cell proliferation. Its potential therapeutic uses include the treatment of diabetic nephropathies and as an antineoplastic agent.
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