SAFINAMIDE メシル酸塩

Safinamide Mesylate

HCID 3038502

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 202825-46-5
標準SMILES: CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: YKOCHIUQOBQIAC-YDALLXLXSA-N
分子式: C18H23FN2O5S
平均分子量: 398.5 g/mol
単同位体質量: 398.13117106

概要

See also: Safinamide (has active moiety).

名称と識別子

優先名称: Safinamide Mesylate
IUPAC: (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
現地名: SAFINAMIDE メシル酸塩
英語名: Safinamide mesylate
分子式: C17H19FN2O2.CH4O3S
分子量: 398.4490232

名称と別名

Safinamide mesylate202825-46-5Safinamide mesilatePNU-151774ENW-1015PNU 151774Esafinamide methanesulfonateNW 1015Safinamide methansulfonateYS90V3DTX0DTXSID80942414RefChem:57041

名称をさらに表示

SAFINAMIDE メシル酸塩サフィナミドメシル酸塩サフィナミドメシル酸塩 (JAN)Safinamide MesyalteSafinamtde MesytateEMD 1195686 MesylatePNU-151774E,FCE28073PNU-151774E, NW-1015

DTXCID401513442(S)-()-2-(4-(3-Fluorobenzyloxy) benzylamino)propanamide, Methanesulfonate(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamide methanesulfonateSafinamide (mesylate)Safinamide mesylate [USAN]FCE-28073MFCD15145475Equfina (TN)

データベース識別子

CAS: 202825-46-5
PubChem CID: 3038502
DTXSID: DTXSID80942414
ChEMBL: CHEMBL48582
UNII: YS90V3DTX0
EC Number: 606-485-0

物性

構造計算による物性

極性表面積: 127 Å²
水素結合供与体数: 3
水素結合受容体数: 7
回転可能結合数: 7
重原子数: 27
形式電荷: 0
複雑度: 438

実験および物理化学的性質

Human Drugs · 3 件

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

物理化学的性質

融点: 210 ° · 210° (dec)
比旋光度: 25 · D25 +12.9° (c = 1.1% in 98% acetic acid)
貯蔵温度: 2 · 2-8°C
溶解性: 2 O: · H2O: ≥15mg/mL
外見: 粉
色: 白から黄褐色
水溶解度: 2 O: · H2O: ≥15mg/mL
InChI: InChI=1/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/s3
InChIKey: YKOCHIUQOBQIAC-ZLBVLXFENA-N
SMILES: CS(O)(=O)=O.C(N)(=O)[C@@H](NCC1=CC=C(OCC2=CC=CC(F)=C2)C=C1)C |&1:8,r|

化学的性質 · 1 件

化学的特性Safinamide mesylate is a white to off-white crystalline powder. Safinamide mesylate is freely soluble in water, methanol and dimethyl sulfoxide. Safinamide mesylate is sparingly soluble in ethanol and is practically insoluble in ethyl acetate. In aqueous buffers that span a pH range of 1.2 to 7.5, safinamide mesylate is highly soluble at pH 1.2 and 4.5 but shows low solubility (<0.4 mg/mL) at pH 6.8 and 7.5.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (90.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P316, P305+P354+P338, P317, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (90.5%)

毒性情報

Drug Induced Liver Injury · 6 件

Drug Induced Liver Injury Rank (DILIrank 2.0)

Safinamide mesylate

vNo-DILI-concern

No match

DOI:10.1016/j.drudis.2016.02.015

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Repr. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

FDA Pharmacological Classification · 2 件

SAFINAMIDE MESYLATE

Monoamine Oxidase-B Inhibitors [MoA]; Monoamine Oxidase Type B Inhibitor [EPC]; Breast Cancer Resistance Protein Inhibitors [MoA]

応用分野 · 2 件

説明Safinamide methanesulfonate was approved in February 2015 by the EMA for the treatment of mid- to late-stage fluctuating Parkinson’s disease. This approval included use of the drug as an add-on therapy for use with levodopa, either alone or in combination with other existing therapies for Parkinson’s disease.51 Safinamide methanesulfonate, an oral α-aminoamide originally discovered by Farmitalia Carlo Erba and later developed by Newron/Zambon, functions as a highly selective and reversible inhibitor of MAO-B, leading to increased levels of dopamine and subsequent improvement in the motor symptoms of Parkinson’s disease, side effects that often result from use of other traditional treatments relying on dopamine replacement therapy.

使用Safinamide mesylate salt has been used as a reference drug to study its inhibitory effect on human monoamine oxidases (hMAO-A and hMAO-B).