基本情報
- CAS
98769-81-4- 標準SMILES
CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1- InChIKey
CBQGYUDMJHNJBX-OALUTQOASA-N- 分子式
- C19H23NO3
- 平均分子量
- 313.4 g/mol
- 単同位体質量
- 313.1677936
概要
(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine is an aromatic ether.
名称と識別子
- 優先名称
- Esreboxetine
- IUPAC
- (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
- 現地名
- レボキセチン
- 英語名
- Reboxetine
- 分子式
- C19H23NO3
- 分子量
- 313.39
名称と別名
Esreboxetine(S,S)-reboxetine98819-76-2S,S-reboxetineEsreboxetinaL8S50ZY490(S,S)-(+)-Reboxetine(+)-(2S)-2-((S)-(2-Ethoxyphenoxy)phenylmethyl)morpholine(S,S)-RBXDTXSID601009938[S,S]-RBXesreboxetinum
名称をさらに表示
レボキセチンREBOXETINEReboxetine USP/EP/BPReboxetine Impurity 1(2R)-2-[(R)-(2-Ethoxyphenoxy)phenylmethyl]morpholine
RefChem:591145DTXCID601436369(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholineEsreboxetine [USAN:INN]UNII-L8S50ZY490PNU 165442gSS-RBX(S)-2-((S)-(2-ethoxyphenoxy)(phenyl)methyl)morpholine
データベース識別子
- CAS
98769-81-4、98819-76-2- PubChem CID
- 65856
- DTXSID
DTXSID601009938- ChEMBL
CHEMBL180101- ChEBI
CHEBI:125535- UNII
- L8S50ZY490
- Nikkaji
- J569.656I
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 39.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 6
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 333
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
LogP3.1
Solubility2.23e-02 g/L
Melting Point170 - 171 °C (mesylate salt)
Physical DescriptionSolid
物理化学的性質
- 融点
- 170 · 170-171°
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。
毒性情報
Exposure RoutesReboxetine is rapidly and extensively absorbed following oral administration.
Toxicity Summary
Reboxetine is a selective inhibitor of noradrenaline reuptake. It inhibits noradrenaline reuptake <i>in vitro</i> to a similar extent to the tricyclic antidepressant desmethylimipramine. Reboxetine does not affect dopamine or serotonin reuptake and it has low <i>in vivo</i> and <i>in vitro</i> affinity for adrenergic, cholinergic, histaminergic, dopaminergic and serotonergic receptors.
Signs and SymptomsReports of seizures (rare) have been reported
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
安全データ
- 有毒物質データの
- 98769-81-4(Hazardous Substances Data)
化学と産業
薬理情報
Metabolism/Metabolites
Reboxetine has known human metabolites that include Phenol A, O-desethylreboxetine, and Phenol B.
Reboxetine is metabolized by dealkylation, hydroxylation and oxidation followed by glucuronide or sulphate conjugation. It is metabolized by the cytochrome P450 CYP isoenzyme 3A4. Half Life: 12.5 hours
Cellular LocationsMembrane
用途と製造
UsesFor the treatment of clinical depression.
応用分野
一般的な説明Most of the activity of reboxetine resides in the S,S-isomer(The marketed compound is RR and SS.) It is claimed to besuperior to fluoxetine in severe depression. It is marketed inEurope. At least three tricyclic compounds, desipramine,nortriptyline, and the technically tetracyclic maprotiline areSNERIs. They, of course, have typical characteristic TCAside effects but lower anticholinergic and H1-antihistaminic(sedative) effects than dimethyl compounds. SNERIs areclinically effective antidepressants.It would be expected that in the case of SNERIs,α2presynaptic receptors would be desensitized, after whichsustained NE transmission would be via one or more postsynapticreceptors; α1, β1, and β2 receptors are possibilities.
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