ラロキシフェン塩酸塩
Raloxifene Hydrochloride
基本情報
- CAS
82640-04-8- 標準SMILES
Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12- InChIKey
BKXVVCILCIUCLG-UHFFFAOYSA-N- 分子式
- C28H28ClNO4S
- 平均分子量
- 510 g/mol
- 単同位体質量
- 509.14275706
概要
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+).
名称と識別子
- 優先名称
- Raloxifene Hydrochloride
- IUPAC
- [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
- 現地名
- ラロキシフェン塩酸塩
- 英語名
- Raloxifene hydrochloride
- 分子式
- C28H28ClNO4S
- 分子量
- 510.04
名称と別名
RALOXIFENE HYDROCHLORIDE82640-04-8Raloxifene HclEvistaKeoxifene hydrochlorideOptrumaRaloxifene TevaDTXSID1034181LY156758LY 156758NSC-706725LY-156758
名称をさらに表示
ラロキシフェン塩酸塩[6-ヒドロキシ-2-(4-ヒドロキシフェニル)ベンゾ[b]チオフェン-3-イル][4-[2-(1-ピペリジニル)エトキシ]フェニル]メタノン塩酸塩ラロキシフェン 塩酸塩ラロキシフェン塩酸塩 (JAN)塩酸ラロキシフェンエビスタ[6-ヒドロキシ-2-(4-ヒドロキシフェニル)ベンゾ[b]チオフェン-3-イル][4-[2-(1-ピペリジニル)エトキシ]フェニル]メタノン・塩酸塩(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
物性
構造計算による物性
- 極性表面積
- 98.2 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 6
- 回転可能結合数
- 7
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 655
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 250 · 250-253°C
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 28 mg/mL、可溶 · DMSO: 28 mg/mL、可溶
- 外見
- 個体
- 色
- ライトイエロー
- Merck
- 14 · 14,8098
- BCS Class
- 2 · 2
- 主な用途
- 医薬品（低分子化合物）
- 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
- CAS データベース
- 82640 · 82640-04-8(CAS DataBase Reference)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
Hazard Classes and CategoriesCarc. 2 (82.4%)
毒性情報
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
安全データ
- wgk
- 3
- rtecs
- PC4956925
- hs_code
- 2934990002
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25
- Hazard Classifications
- Carc. 2Repr. 2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
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.
応用分野
説明Raloxifene 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.
関連反応
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化合物ノート
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