基本情報
- CAS
121268-17-5- 標準SMILES
NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.O.O.[Na+]- InChIKey
DCSBSVSZJRSITC-UHFFFAOYSA-M- 分子式
- C4H18NNaO10P2
- 平均分子量
- 325.12 g/mol
- 単同位体質量
- 325.03036332
概要
Alendronate sodium trihydrate is a hydride that is the trihydrate of alendronate sodium. It has a role as an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor and a bone density conservation agent. It is a hydrate and an organic sodium salt. It contains an alendronate(1-).
名称と識別子
- 優先名称
- Alendronate Sodium
- IUPAC
- sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate
- 現地名
- アレンドロン酸ナトリウム三水和物
- 英語名
- Alendronate sodium trihydrate
- 分子式
- C4H13NO7P2.3H2O.Na
- 分子量
- 326.13
名称と別名
Alendronate sodium trihydrateALENDRONATE SODIUMAdronatAlendrosSODIUM ALENDRONATE TRIHYDRATEAdrovanceSodium alendronateVantavoDTXSID7047801Alendronic acid monosodium salt trihydrate2UY4M2U3RAFosavance
名称をさらに表示
アレンドロン酸ナトリウム三水和物(4-アミノ-1-ヒドロキシ-1-ホスホノブチル)ホスホン酸一ナトリウム三水和物アレンドロン酸一ナトリウム三水和物アレンドロネートアレンドロン酸一ナトリウム塩 TRIHYDRATEアレンドロネート ナトリウム 三水和物アレンドロン酸ナトリウム水和物アレンドロン酸ナトリウム水和物 (JP17)4-アミノ-1-ヒドロキシブチリデン-1,1-ジホスホン酸=一ナトリウム塩=三水和物アレンドロン酸ナトリウム・3水和物(4-アミノ-1-ヒドロキシブチリデン)ビスホスホン酸・ナトリウム・三水和物SodiuM Alendronate HydrateFosamaxBifosaNeoBonFosamsx
OnclastPhosphonic acid, (4-amino-1-hydroxybutylidene)bis-, monosodium salt, trihydrateG-704,650sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate trihydrateAlendronate (as sodium)MK-217Monosodium (4-amino-1-hydroxybutylidene)bisphosphonate trihydrateCHEBI:2566
物性
構造計算による物性
- 極性表面積
- 167 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 11
- 回転可能結合数
- 5
- 重原子数
- 18
- 形式電荷
- 0
- 複雑度
- 293
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
FDA approved drugs -> Active ingredient
物理化学的性質
- 融点
- 245 °C · 245°C
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- 10 mg/mL · 水、再蒸留: 10 mg/mL
- 外見
- 個体
- 色
- 白い
- 水溶解度
- 10 mg/mlで水に溶ける · 10mg/mlで水に溶ける
- Merck
- 14 · 14,229
- 安定性
- 冷凍庫で保存
- InChI
- InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1
- InChIKey
- NKENDYHBVCKCNL-UHFFFAOYSA-M
- SMILES
- C(O)(CCCN)(P([O-])(=O)O)P(=O)(O)O.[Na+].O.O.O
- CAS データベース
- 121268 · 121268-17-5(CAS DataBase Reference)
化学的性質
化学的特性White Crystalline Solid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 1.8% (2 of 110) of reports.
Danger
H302 (98.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 110 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
危険有害性情報
Hazard Classes and Categories
Acute Tox. 4 (98.2%)
Acute Tox. 4 (100%)
毒性情報
Exposure Routes
Relative to an intravenous (IV) reference dose, the mean oral bioavailability of alendronate in women was 0.7% for doses ranging from 5 to 40 mg when administered after an overnight fast and two hours before a standardized breakfast. Oral bioavailability of the 10 mg tablet in men (0.59%) was similar to that in women (0.78%) when administered after an overnight fast and 2 hours before breakfast.
Toxicity Summary
The action of Alendronate on bone tissue is based partly on its affinity for hydroxyapatite, which is part of the mineral matrix of bone. Alendronate also targets farnesyl pyrophosphate (FPP) synthase. Nitrogen-containing bisphosphonates (such as pamidronate, alendronate, risedronate, ibandronate and zoledronate) appear to act as analogues of isoprenoid diphosphate lipids, thereby inhibiting FPP synthase, an enzyme in the mevalonate pathway. Inhibition of this enzyme in osteoclasts prevents the biosynthesis of isoprenoid lipids (FPP and GGPP) that are essential for the post-translational farnesylation and geranylgeranylation of small GTPase signalling proteins. This activity inhibits osteoclast activity and reduces bone resorption and turnover. In postmenopausal women, it reduces the elevated rate of bone turnover, leading to, on average, a net gain in bone mass.
化学と産業
薬理情報
Metabolism/Metabolites
There is no evidence that alendronate is metabolized in humans or animals. Route of Elimination: Following a single IV dose of [14C]alendronate, approximately 50% of the radioactivity was excreted in the urine within 72 hours and little or no radioactivity was recovered in the feces. Half Life: >10 years
FDA Pharmacological Classification
ALENDRONATE SODIUM
Diphosphonates [CS]; Bisphosphonate [EPC]
ALENDRONATE SODIUM TABLET
Bisphosphonate [EPC]; Diphosphonates [CS]
MeSH Pharmacological ClassificationAgents 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.
用途と製造
UsesFor the treatment and prevention of osteoporosis in women and Paget's disease of bone in both men and women.
応用分野
用途ビスフォスフォネート系化合 物です。骨吸収抑制作用を示します。
用途ビスフォスフォネート系化合 物です。骨吸収抑制作用を示します。
使用Alendronate sodium trihydrate is used as a bone resorption inhibitor, farnesyl diphosphate synthase inhibitor and CD45 protein tyrosine phosphatase inhibitor. A robust inhibitor of bone resorption that induces apoptosis. Alendronate inhibits the migration and invasion of PC-3 cells (sc-2220) by interfering with the mevalonate pathway. Additionally, Alendronate, Sodium Salt is an inhibitor of CD45RC and MMP.
一般的な説明Alendronate Sodium, an aminobisphosphonate compound, has been effectively used for the treatment of osteolysis, Paget′s disease and osteoporosis.
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