Raloxifene Hydrochloride

HCID 54900CAS 82640-04-8

基本情報

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

名称と別名

RALOXIFENE HYDROCHLORIDE82640-04-8Raloxifene HclEvistaKeoxifene hydrochlorideOptrumaRaloxifene TevaDTXSID1034181LY156758LY 156758NSC-706725LY-156758

名称をさらに表示

4F86W47BR6DTXCID9014181CHEBI:50740NSC706725[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone hydrochlorideLY139481OstiralRazylan

データベース識別子

CAS: 82640-04-8
PubChem CID: 54900
DTXSID: DTXSID1034181
ChEMBL: CHEMBL1116
ChEBI: CHEBI:50740
UNII: 4F86W47BR6
EC Number: 639-789-7

物性

構造計算による物性

極性表面積: 98.2 Å²
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 · 5 件

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

Collision Cross Section213.4 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

安全と法規制

GHS分類

GHS Classification · 4 件

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 · 6 件

Drug Induced Liver Injury Rank (DILIrank 2.0)

Raloxifene hydrochloride

vLess-DILI-concern

No match

DOI:10.1016/j.drudis.2016.02.015

化学と産業

薬理情報

FDA Pharmacological Classification · 2 件

RALOXIFENE HYDROCHLORIDE

Estrogen Agonist/Antagonist [EPC]; Selective Estrogen Receptor Modulators [MoA]

MeSH Pharmacological Classification · 3 件

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.