Raloxifene Hydrochloride
기본 정보
- CAS
82640-04-8- 표준 SMILES
Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12- InChIKey
BKXVVCILCIUCLG-UHFFFAOYSA-N- 분자식
- C28H28ClNO4S
- 평균 분자량
- 510 g/mol
- 단동위원소 질량
- 509.14275706
개요
Raloxifene hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of raloxifene and hydrogen chloride. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen antagonist. It contains a raloxifene(1+).
이름 및 식별자
- 우선 이름
- Raloxifene Hydrochloride
- IUPAC
- [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
- 영어명
- Raloxifene hydrochloride
- 분자식
- C28H28ClNO4S
- 분자량
- 510.04
이름 및 동의어
RALOXIFENE HYDROCHLORIDE82640-04-8Raloxifene HclEvistaKeoxifene hydrochlorideOptrumaRaloxifene TevaDTXSID1034181LY156758LY 156758NSC-706725LY-156758
이름 더 보기
(6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)phenyl)Methanone hydrochlorideCS-127KEOXIFENELY 139481AKOS 92138RALOXFENE HCLLY156758 hydrochlorideLY139481 hydrochloride
4F86W47BR6DTXCID9014181CHEBI:50740NSC706725[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochlorideLY139481OstiralRazylan
데이터베이스 식별자
- CAS
82640-04-8- PubChem CID
- 54900
- DTXSID
DTXSID1034181- ChEMBL
CHEMBL1116- ChEBI
CHEBI:50740- UNII
- 4F86W47BR6
- EC Number
- 639-789-7
물성
구조 계산 물성
- 극성 표면적
- 98.2 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 655
실험 및 물리화학적 성질
Human Drugs
FDA approved drugs -> Active ingredient
EMA approved medicines: Human medicine
EMA approved medicines: Human medicine
EMA approved medicines: Human medicine
FDA approved drugs -> Active ingredient
Collision Cross Section213.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 250 · 250-253°C
- 저장 조건
- 2 · 2-8°C
- 용해도
- 28 mg/mL, · DMSO: 28mg/mL, 용해성
- 물리적 상태
- 고체
- 색상
- 연노랑
- Merck
- 14 · 14,8098
- BCS Class
- 2 · 2
- 주요 응용
- 의약품(소분자)
- InChI
- 1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H
- InChIKey
- BKXVVCILCIUCLG-UHFFFAOYSA-N
- SMILES
- C1(C(=O)C2C=CC(OCCN3CCCCC3)=CC=2)C2C=CC(O)=CC=2SC=1C1C=CC(O)=CC=1.Cl
화학적 성질
Light-Yellow Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H351 (82.4%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 68 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesCarc. 2 (82.4%)
독성 정보
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Raloxifene hydrochloride
vLess-DILI-concern
0
No match
DOI:10.1016/j.drudis.2016.02.015
안전 데이터
- wgk
- 3
- rtecs
- PC4956925
- HS 번호
- 2934990002
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25
- Hazard Classifications
- Carc. 2Repr. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
FDA Pharmacological Classification
RALOXIFENE HYDROCHLORIDE
Estrogen Agonist/Antagonist [EPC]; Selective Estrogen Receptor Modulators [MoA]
MeSH Pharmacological Classification
Compounds which inhibit or antagonize the action or biosynthesis of estrogenic compounds.
A structurally diverse group of compounds distinguished from ESTROGENS by their ability to bind and activate ESTROGEN RECEPTORS but act as either an agonist or antagonist depending on the tissue type and hormonal milieu. They are classified as either first generation because they demonstrate estrogen agonist properties in the ENDOMETRIUM or second generation based on their patterns of tissue specificity. (Horm Res 1997;48:155-63)
Agents that inhibit BONE RESORPTION and/or favor BONE MINERALIZATION and BONE REGENERATION. They are used to heal BONE FRACTURES and to treat METABOLIC BONE DISEASES such as OSTEOPOROSIS.
응용 분야
개요Raloxifene was launched as Evista in the US for the prevention of postmenopausal osteoporosis. It is noteworthy that this molecule was formerly under development as keoxifene for breast cancer and prostatic hypertrophy. Raloxifene can be prepared by acylation of 6-methoxy-2-(4-methoxyphenyl) benzothiophene followed by simultaneous demethylation of both methoxy groups. Raloxifen is a selective estrogen receptor modulator, exerting antiestrogenic action on certain tissues (breast) and also estrogenic action on bone metabolism or serum lipids. In normal early postmenopausal women, 200 mg daily produced a trend towards suppression of estrogen effects. Raloxifen impeded bone loss in osteoporosis. A two-year study in postmenopausal women with an increased risk for osteoporosis showed that Raloxifen markedly prevented non-traumatic vertebral fractures. Results of several clinical studies demonstrated that Raloxifen appreciably reduced the risk of developing breast cancer. Moreover, it had favourable effect on lipid profiles without having the potential side-effects of estrogen-based therapies. Several extensions for different uses of this molecule are planned, for example growth disorder, obesity, colon tumor and skin atrophy. No serious drug-related events have been reported in the limited number of clinical trials.
용도Raloxifene hydrochloride can be used as a nonsteroidal, selective estrogen receptor modulator (SERM). Antiosteoporotic.
일반 설명Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: A hydrochloride salt resulting from the reaction of equimolar amounts of raloxifene and hydrogen chloride.
관련 반응
26건
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