Alendronic Acid

HCID 2088CAS 66376-36-1

기본 정보

표준 SMILES
NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey
OGSPWJRAVKPPFI-UHFFFAOYSA-N
분자식
C4H13NO7P2
평균 분자량
249.1 g/mol
단동위원소 질량
249.01672502

개요

Alendronic acid is a 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups. It has a role as an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor and a bone density conservation agent. It is a primary amino compound and a 1,1-bis(phosphonic acid). It is a conjugate acid of an alendronate(1-).

이름 및 식별자

우선 이름
Alendronic Acid
IUPAC
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
영어명
Alendronic acid
분자식
C4H13NO7P2
분자량
249.1

이름 및 동의어

ALENDRONIC ACIDalendronate66376-36-1Acido alendronicoAcide alendronique(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acidArendalAcidum alendronicum(4-Amino-1-hydroxybutylidene)bisphosphonic acidABDP(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)4-Amino-1-hydroxybutane-1,1-diphosphonic Acid
이름 더 보기
Alendronate Sodium HydrateBisphosphonateR3-RM2OnclastAledronatealendronicaciAlendronic Acid >
Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-MK 217X1J18R4W8P4-Amino-1-hydroxybutylidene-1,1-bis(phosphonic acid)CHEBI:2567DTXSID5022568alpha-hydroxy-delta-aminobutylidenediphosphonic acidPhosphonic acid, P,P'-(4-amino-1-hydroxybutylidene)bis-

데이터베이스 식별자

CAS
66376-36-1
PubChem CID
2088
DTXSID
DTXSID5022568
ChEMBL
CHEMBL870
ChEBI
CHEBI:2567
UNII
X1J18R4W8P
EC Number
613-929-7、689-696-0
Nikkaji
J363.022F

물성

구조 계산 물성

XLogP
-6.5
극성 표면적
161 Ų
수소 결합 공여자 수
6
수소 결합 수용자 수
8
회전 가능 결합 수
5
무거운 원자 수
14

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals

Color/FormFine white powder
Human DrugsBreast Feeding; Lactation; Bisphosphonates; Bone Density Conservation Agents; Diphosphonates
Melting Point · 2건

233-235 °C (decomposes)

MP: 257-262.5 °C. Soluble in water; very slightly soluble in alcohol. Practically insoluble in chloroform. /Alendronic acid, monosodium salt trihydrate/

Physical DescriptionSolid
Dissociation Constants · 2건

2.72 (at 25 °C)

pKa1 = 2.72; pKa2 = 8.73; pKa3 = 10.5; pKa4 = 11.6 (all at 25 °C)

물리화학적 성질

녹는점
230 · 230-235°C
끓는 점
616.7 · 616.7±65.0 °C(Predicted)
밀도
1.857 · 1.857±0.06 g/cm3(Predicted)
저장 조건
-20 °C · Store at -20°C
수용성
물에 불용성
용해도
Aqueous Base (Sparingly), Methanol (Slightly), Water (Very Slightly)

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Danger

H290 (16.7%): May be corrosive to metals [Warning Corrosive to Metals]

P203, P234, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P316, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

유해성 정보

Hazard Classes and Categories · 2건

Met. Corr. 1 (16.7%)

Skin Irrit. 2 (100%)

안전 및 보호

Storage ConditionsStore at 20 to 25 °C (68 to 77 °F); excursions permitted to 15 to 30 °C (59 to 86 °F).
Disposal Methods · 2건

SRP: At the time of review, regulatory criteria for small quantity disposal are subject to significant revision, however, household quantities of waste pharmaceuticals may be managed as follows: Mix with wet cat litter or coffee grounds, double bag in plastic, discard in trash.

SRP: Expired or waste pharmaceuticals shall carefully take into consideration applicable DEA, EPA, and FDA regulations. It is not appropriate to dispose by flushing the pharmaceutical down the toilet or discarding to trash. If possible return the pharmaceutical to the manufacturer for proper disposal being careful to properly label and securely package the material. Alternatively, the waste pharmaceutical shall be labeled, securely packaged and transported by a state licensed medical waste contractor to dispose by burial in a licensed hazardous or toxic waste landfill or incinerator.

독성 정보

Interactions · 5건

Intravenous ranitidine was shown to double the bioavailability of oral alendronate. The clinical significance of this increased bioavailability and whether similar increases will occur in patients given oral H2-antagonists is unknown.

In healthy subjects, oral prednisone (20 mg three times daily for five days) did not produce a clinically meaningful change in the oral bioavailability of alendronate (a mean increase ranging from 20 to 44%).

It is likely that calcium supplements, antacids, and some oral medications will interfere with absorption of alendronate sodium. Therefore, patients must wait at least one-half hour after taking alendronate sodium before taking any other oral medications.

Concomitant administration of alendronate with coffee or orange juice reduced bioavailability by approximately 60%.

For more Interactions (Complete) data for Alendronic acid (8 total), please visit the HSDB record page.

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that alendronic acid is expected to have very high mobility in soil(SRC). The pKa values of alendronic acid are pKa1 2.72, pKa2 8.73, pKa3 10.5 and pKa4 11.6(3), indicating that this compound will almost entirely exist in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4). Volatilization from moist soil is not expected because the compound exists as an anion and anions do not volatilize. Alendronic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 4.9X10-13 mm Hg at 25 °C(SRC), determined from a fragment constant method(5). Biodegradation data in soil were not available(SRC, 2011).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 10(SRC), determined from a structure estimation method(2), indicates that alendronic acid is not expected to adsorb to suspended solids and sediment(SRC). The pKa values of alendronic acid are pKa1 2.72, pKa2 8.73, pKa3 10.5 and pKa4 11.6(3) indicate alendronic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process. According to a classification scheme(4), an estimated BCF of 5(SRC), from an estiamted log Kow of -0.50(5) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data in water were not available(SRC, 2011).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), alendronic acid, which has an estimated vapor pressure of 4.9X10-13 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase alendronic acid may be removed from the air by wet or dry deposition(SRC). Alendronic acid does not contain chromophores that absorb at wavelengths >290 nm(3), and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

Adverse Effects · 2건

The most common adverse effects of alendronate include transient hypocalcemia, transient hypophosphatemia, and GI symptoms, such as abdominal pain, heartburn, nausea, constipation, diarrhea, flatulence, and esophagitis. Other reported adverse events include myalgia, joint pain, headache, dizziness, peripheral edema, back pain, and weakness. Although infrequent, additionally reported adverse effects of alendronate encompass toxic epidermal necrolysis and oropharyngeal ulceration.

Bisphosphonates are generally well tolerated, with most adverse effects being non-severe. Reports exist of some serious adverse effects with bisphosphonate use, but these are extremely rare.

Exposure Routes · 1건

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 · 2건

To date, there have been no reported toxicities associated with the use of alendronate. Although certain post-marketing reports indicated an association with significant esophageal and gastric mucosal toxicity, subsequent studies have established that alendronate does not cause predictable mucosal damage when used as directed.

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.

Signs and SymptomsAlendronate can damage the esophagus both by toxicity from the medication itself and by nonspecific irritation secondary to contact between the pill and the esophageal mucosa, similar to other cases of "pill esophagitis."

안전 데이터

rtecs
SZ6521833
ridadr
1759
HS 번호
2931.90.9051
포장분류
III
위험 등급
8
유해 물질 데이터
66376-36-1(Hazardous Substances Data)

화학 및 산업

약리 정보

ATC Code · 3건

M05BA04

M - Musculo-skeletal system

QM - Musculo-skeletal system

Protein Binding78%. Studies in rats show that plasma protein binding increases with decreasing alendronic acid plasma concentration and increasing pH.
PharmacodynamicsAlendronic acid tablets have a very low oral bioavialability. After administration it distributes into soft tissue and bone or is excreted in the urine. Alendronic acid does not undergo metabolism.
Mechanism of Action · 4건

Alendronic acid binds to bone hydroxyapatite. Bone resorption causes local acidification, releasing alendronic acid which is that taken into osteoclasts by fluid-phase endocytosis. Endocytic vesicles are acidified, releasing alendronic acid to the cytosol of osteoclasts where they induce apoptosis. Inhibition of osteoclasts results in decreased bone resorption which is shown through decreased urinary calcium, deoxypyridinoline and cross-linked N-telopeptidases of type I collagen.

Animal studies have indicated the following mode of action. At the cellular level, alendronate shows preferential localization to sites of bone resorption, specifically under osteoclasts. The osteoclasts adhere normally to the bone surface but lack the ruffled border that is indicative of active resorption. Alendronate does not interfere with osteoclast recruitment or attachment, but it does inhibit osteoclast activity. Studies in mice on the localization of radioactive (3)H-alendronate in bone showed about 10-fold higher uptake on osteoclast surfaces than on osteoblast surfaces. Bones examined 6 and 49 days after (3)H-alendronate administration in rats and mice, respectively, showed that normal bone was formed on top of the alendronate, which was incorporated inside the matrix. While incorporated in bone matrix, alendronate is not pharmacologically active. Thus, alendronate must be continuously administered to suppress osteoclasts on newly formed resorption surfaces. Histomorphometry in baboons and rats showed that alendronate treatment reduces bone turnover (i.e., the number of sites at which bone is remodeled). In addition, bone formation exceeds bone resorption at these remodeling sites, leading to progressive gains in bone mass.

Alendronate (alendronate sodium hydrate) is a nitrogen-containing bisphosphonate, which combines with the bone surface and reduces osteoclast-mediated bone resorption. It is a third-generation bisphosphonate compound, specifically distributed on the surface of bone resorption and taken into osteoclasts. Under the closed circumstances which is formed with osteoclast and the bone surface, alendronate becomes detached from the bone surface and taken into osteoclast since acid released from osteoclast leads to pH decrease (acidified). The uptaken alendronate blocks the pathway of mevalonic acid synthesis, which is cholesteric synthesis, inhibits the prenylation of GTP binding protein, and decreases the osteoclast's function by influencing the cytoskeleton. This restraint of alendronate in bone resorption against osteoclasts is reversible, showing no cytotoxicity at more than hundredfold concentration level at which action occurs. ...

The differences that exist among individual BPs in terms of mineral binding and biochemical actions may explain differences in their clinical behavior and effectiveness. The classical pharmacological effects of bisphosphonates (BPs) appear to be the result of two key properties: their affinity for bone mineral and their inhibitory effects on osteoclasts. There is new information about both properties. Mineral binding affinities differ among the clinically used BPs and may influence their differential distribution within bone, their biological potency, and their duration of action. The antiresorptive effects of the nitrogen-containing BPs (including alendronate, risedronate, ibandronate, and zoledronate) appear to result from their inhibition of the enzyme farnesyl pyrophosphate synthase (FPPS) in osteoclasts. FPPS is a key enzyme in the mevalonate pathway, which generates isoprenoid lipids utilized for the post-translational modification of small GTP-binding proteins that are essential for osteoclast function. Effects on other cellular targets, such as osteocytes, may also be important. BPs share several common properties as a drug class. However, as with other families of drugs, there are obvious chemical, biochemical, and pharmacological differences among the individual BPs. Each BP has a unique profile that may help to explain potential clinical differences among them, in terms of their speed and duration of action, and effects on fracture reduction.

Biological Half-Life · 2건

Due to alendronic acid being incorporated into the skeleton, the terminal half life is estimated to be over 10 years.

The terminal half-life in humans is estimated to exceed 10 years, probably reflecting release of alendronate from the skeleton. Based on the above, it is estimated that after 10 years of oral treatment with alendronate sodium (10 mg daily) the amount of alendronate released daily from the skeleton is approximately 25% of that absorbed from the gastrointestinal tract.

Metabolism/Metabolites · 3건

Urinary excretion is the sole method of elimination of alendronic acid and no metabolites are detected upon urine collection.

There is no evidence that alendronate is metabolized in animals or humans.

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

용도 및 제조

Uses · 3건

MEDICATION

Use (kg; approx.) in Germany (2009): >1000

For the treatment and prevention of osteoporosis in women and Paget's disease of bone in both men and women.

Methods of Manufacturing · 1건

Orthophosphorous acid is heated with 4-aminobutyric acid in an atmosphere of nitrogen and phosphorous trichloride is added to the melt. Finally, water is added, the solution is decolorized with charcoal, and diluted with methanol to precipitate the free acid which is treated with one equivalent of sodium hydroxide. /Alendronate sodium/

Formulations/PreparationsAlendronate Sodium preparations: (AHFS, 2011)
제조 방법 · 1건

Synthesis of Alendronic Acid: 1 mol of 4-aminobutyric acid was added to 1.5 mol of molten phosphoric acid at 95°C, followed by dropwise addition of 2 mol of phosphorus trihalide over 60 minutes. After the reaction mixture hardened, heating was continued for an additional 3 hours. The mixture was then hydrolyzed by adding 300 mL of water. Following cooling, the solution was poured into 1500 mL of methanol, and the resulting precipitate was collected to yield alendronic acid in 64.6% yield.

공급사50 곳

河北凡博医药科技有限公司15588346797
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
추가 설명 · 1건

정의ChEBI: Alendronic acid is a 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups. It has a role as an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor and a bone density conservation agent. It is a 1,1-bis(phosphonic acid) and a primary amino compound. It is a conjugate acid of an alendronate(1-).

관련 반응

26건

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