CAS 202825-46-5 Safinamide Mesylate (HCID 3038502)

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Grundinformationen

CAS: 202825-46-5
Standard-SMILES: CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: YKOCHIUQOBQIAC-YDALLXLXSA-N
Summenformel: C18H23FN2O5S
Durchschnittliche Molmasse: 398,5 g/mol
Monoisotopische Masse: 398,13117106

Überblick

See also: Safinamide (has active moiety).

Namen und Bezeichner

Bevorzugter Name: Safinamide Mesylate
IUPAC: (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
Englischer Name: Safinamide mesylate
Summenformel: C17H19FN2O2.CH4O3S
Molmasse: 398.4490232

Namen und Synonyme

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

Weitere Namen anzeigen

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)

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 127 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 7
Schwere Atome: 27
Formalladung: 0
Komplexität: 438

Experimentelle und physikochemische Eigenschaften

Human Drugs · 3 Einträge

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

Physikochemische Eigenschaften

Schmelzpunkt: 210 ° · 210° (dec)
storage temp.: 2 · 2-8°C
Löslichkeit: 2 O: · H2O: ≥15mg/mL
Aggregatzustand: powder
Farbe: white to tan
Wasserlöslichkeit: 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|

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (90.5%)

Toxikologische Informationen

Drug Induced Liver Injury · 6 Einträge

Drug Induced Liver Injury Rank (DILIrank 2.0)

Safinamide mesylate

vNo-DILI-concern

No match

DOI:10.1016/j.drudis.2016.02.015

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Repr. 2

Chemie und Industrie

Pharmakologische Informationen

FDA Pharmacological Classification · 2 Einträge

SAFINAMIDE MESYLATE

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

Anwendungen · 2 Einträge

BeschreibungSafinamide 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.

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