기본 정보
- CAS
202825-46-5- 표준 SMILES
CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O- InChIKey
YKOCHIUQOBQIAC-YDALLXLXSA-N- 분자식
- C18H23FN2O5S
- 평균 분자량
- 398.5 g/mol
- 단동위원소 질량
- 398.13117106
개요
See also: Safinamide (has active moiety).
이름 및 식별자
- 우선 이름
- Safinamide Mesylate
- IUPAC
- (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
- 영어명
- Safinamide mesylate
- 분자식
- C17H19FN2O2.CH4O3S
- 분자량
- 398.4490232
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
202825-46-5- PubChem CID
- 3038502
- DTXSID
DTXSID80942414- ChEMBL
CHEMBL48582- UNII
- YS90V3DTX0
- EC Number
- 606-485-0
물성
구조 계산 물성
- 극성 표면적
- 127 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 438
실험 및 물리화학적 성질
Human Drugs
FDA approved drugs -> Active ingredient
EMA approved medicines: Human medicine
FDA approved drugs -> Active ingredient
물리화학적 성질
- 녹는점
- 210 ° · 210° (dec)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 2 O: · H2O: ≥15mg/mL
- 물리적 상태
- 가루
- 색상
- 흰색에서 황갈색까지
- 수용성
- 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|
화학적 성질
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.
안전 및 규제
GHS 분류
GHS Classification
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.
유해성 정보
독성 정보
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Safinamide mesylate
vNo-DILI-concern
0
No match
DOI:10.1016/j.drudis.2016.02.015
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Repr. 2
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
FDA Pharmacological Classification
SAFINAMIDE MESYLATE
Monoamine Oxidase-B Inhibitors [MoA]; Monoamine Oxidase Type B Inhibitor [EPC]; Breast Cancer Resistance Protein Inhibitors [MoA]
응용 분야
개요Safinamide 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.
용도Safinamide mesylate salt has been used as a reference drug to study its inhibitory effect on human monoamine oxidases (hMAO-A and hMAO-B).
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