기본 정보
- CAS
162359-56-0- 표준 SMILES
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl- InChIKey
SWZTYAVBMYWFGS-UHFFFAOYSA-N- 분자식
- C19H34ClNO2
- 평균 분자량
- 343.9 g/mol
- 단동위원소 질량
- 343.22780701
개요
Fingolimod hydrochloride is the hydrochloride salt of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol (fingolimod). It has a role as an immunosuppressive agent, a prodrug and a sphingosine-1-phosphate receptor agonist. It contains a fingolimod(1+).
이름 및 식별자
- 우선 이름
- Fingolimod Hydrochloride
- IUPAC
- 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrochloride
- 영어명
- Fingolimod hydrochloride
- 분자식
- C19H34ClNO2
- 분자량
- 343.93
이름 및 동의어
Fingolimod hydrochloride162359-56-0Fingolimod HClFTY720GileniaFty 720Fingolimod hydrochloridFTY720 hydrochlorideFingolimod (as hydrochloride)FTY-720 HYDROCHLORIDECHEBI:631122-Amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride
이름 더 보기
GilenyaFinFTY720 . HClFingolimod HCFingoliMod FTY120limod hydrochloride
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochlorideG926EC510TDTXSID001673641,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, hydrochloride1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-, hydrochloride2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol hydrochloride2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol hydrochlorideRefChem:57691
데이터베이스 식별자
- CAS
162359-56-0- PubChem CID
- 107969
- DTXSID
DTXSID00167364- ChEMBL
CHEMBL544665- ChEBI
물성
구조 계산 물성
- 극성 표면적
- 66.5 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 258
실험 및 물리화학적 성질
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
물리화학적 성질
- 녹는점
- 102 · 102-107°C
- 저장 조건
- -20 °C · -20°C
- 용해도
- 10 mg/mL, · 물: 용해성10mg/mL, 투명
- 물리적 상태
- 가루
- 색상
- 흰색에서 베이지색
- 생물학적 소스
- synthetic
- 수용성
- 10 mg/mL, · water: 10mg/mL, clear
- Merck
- 14 · 14,4083
- 안정성
- 1 · 제공된 대로 구매일로부터 1년 동안 안정적입니다. DMSO 또는 에탄올 용액은 -20°에서 최대 3개월 동안 보관할 수 있습니다.
- InChI
- InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H
- InChIKey
- SWZTYAVBMYWFGS-UHFFFAOYSA-N
- SMILES
- C1(C=CC(CCCCCCCC)=CC=1)CCC(N)(CO)CO.Cl
화학적 성질
White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.9% (1 of 109) of reports.
Warning
H315 (83.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 109 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (83.5%)
독성 정보
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Fingolimod hydrochloride
vMost-DILI-concern
8
Warnings & precautions
DOI:10.1016/j.drudis.2016.02.015
안전 데이터
- wgk
- 3
- rtecs
- TY3130000
- 독성
- LD50 orally in rats: 300-600 mg/kg (Troncoso)
- HS 번호
- 29221990
- risk_code
- 36/37/38-52/53
- hazard_code
- Xi
- safety_code
- 26-61
- Hazard Classifications
- STOT RE 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
FDA Pharmacological Classification
FINGOLIMOD HCL
Sphingosine 1-Phosphate Receptor Modulators [MoA]; Sphingosine 1-phosphate Receptor Modulator [EPC]
FINGOLIMOD HYDROCHLORIDE
Sphingosine 1-phosphate Receptor Modulator [EPC]; Sphingosine 1-Phosphate Receptor Modulators [MoA]
MeSH Pharmacological Classification
Agents that affect the function of G-protein coupled SPHINGOSINE 1-PHOSPHATE RECEPTORS. Their binding to the receptors blocks lymphocyte migration and are often used as IMMUNOSUPPRESSANTS.
Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging.
응용 분야
개요Approved by the U.S. FDA in September 2010, fingolimod (also referred to as FTY720) is the first approved oral therapy for the relapsing-remitting form ofmultiple sclerosis (RRMS). Because of fingolimod’s structural resemblance to sphingosine, a metabolite of sphingolipids that constitutes the cell membrane of all eukaryotic cells, it was hypothesized that fingolimod may be affecting sphingolipid metabolism in cells. A series of elegant in vitro and in vivo studies confirmed that fingolimod is converted to (S)-fingolimod phosphate primarily by sphingosine kinase- 2 and that (S)-fingolimod phosphate mediates multiple biological processes by binding to novel GPCR’s referred to as sphingosine-1-phosphate (S1P) receptors. S1P receptors are divided into five subtypes, S1P1–5, which have varying tissue and cellular distribution. S1P1–3 receptors are ubiquitously expressed in the immune, cardiovascular, and central nervous systems, S1P4 is restricted to the hematopoietic system, and S1P5 is mostly localized in the white matter of CNS. S1P1–3 receptors play important roles in endothelial barrier function, maintaining vascular tone, regulating heart rate and allowing for lymphocyte egress fromsecondary lymphoid organs. The functional role of S1P4 is unknown,while the S1P5 receptor is thought to be involved in natural killer cell trafficking and oligodendrocyte function.
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