기본 정보
- 표준 SMILES
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O- InChIKey
MPBVHIBUJCELCL-UHFFFAOYSA-N- 분자식
- C9H23NO7P2
- 평균 분자량
- 319.23 g/mol
- 단동위원소 질량
- 319.09497534
개요
Ibandronate, or BM 21.0955, is a third generation, nitrogen containing bisphosphonate similar to [zoledronic acid], [minodronic acid], and [risedronic acid]. It is used to prevent and treat postmenopausal osteoporosis. Ibandronate was first described in the literature in 1993 as a treatment for bone loss in dogs. Ibandronate was granted FDA approval on 16 May 2003.
이름 및 식별자
- 우선 이름
- Ibandronate
- IUPAC
- [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
114084-78-5- PubChem CID
- 60852
- DTXSID
DTXSID5048340- ChEMBL
CHEMBL997- UNII
- UMD7G2653W
- EC Number
- 688-095-0
- Nikkaji
- J476.066B
물성
구조 계산 물성
- XLogP
- -4.1
- 극성 표면적
- 139 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 342
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
Solubility
Freely soluble
1.34e+01 g/L
Human Drugs
Breast Feeding; Lactation; Bisphosphonates; Bone Density Conservation Agents; Diphosphonates
EMA approved medicines: Human medicine
EMA approved medicines: Human medicine
EMA approved medicines: Human medicine
EMA approved medicines: Human medicine
EMA approved medicines: Human medicine
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 21 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
독성 정보
Toxicity Summary
The action of ibandronate on bone tissue is based partly on its affinity for hydroxyapatite, which is part of the mineral matrix of bone. Nitrogen-containing bisphosphonates (such as pamidronate, alendronate, risedronate, ibandronate and zoledronate) appear to act as analogues of isoprenoid diphosphate lipids, thereby inhibiting farnesyl pyrophosphate (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.
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
ibandronate
DILI Negative
Oral
DOI:10.1016/j.drudis.2019.09.022
화학 및 산업
약리 정보
ATC Code
M - Musculo-skeletal system
QM - Musculo-skeletal system
Pharmacodynamics
Ibandronate is a nitrogen containing bisphosphonate used to treat and prevent osteoporosis in postmenopausal women. The therapeutic index is wide as overdoses are not especially toxic, and the duration of action is long as the half life can be up to 157 hours. Patients should be counselled regarding the risk of upper GI adverse reactions, hypocalcemia, musculoskeletal pain, osteonecrosis of the jaw, atypical fractures of the femur, and severe renal impairment.
Mechanism of Action
Bisphosphonates are taken into the bone where they bind to hydroxyapatite. Bone resorption by osteoclasts causes local acidification, releasing the bisphosphonate, which is taken into the osteoclast by fluid-phase endocytosis. Endocytic vesicles become acidified, releasing bisphosphonates into the cytosol of osteoclasts where they act. Osteoclasts mediate resorption of bone. When osteoclasts bind to bone they form podosomes, ring structures of F-actin. Disruption of the podosomes causes osteoclasts to detach from bones, preventing bone resorption. Nitrogen containing bisphosphonates such as ibandronate are known to induce apoptosis of hematopoietic tumor cells by inhibiting the components of the mevalonate pathway farnesyl diphosphate synthase, farnesyl diphosphate, and geranylgeranyl diphosphate. These components are essential for post-translational prenylation of GTP-binding proteins like Rap1. The lack of prenylation of these proteins interferes with their function, and in the case of Rap1, leads to apoptosis. ibandronate also activated caspase-3 which contribute to apoptosis.
Metabolism/Metabolites
Ibanronate is not metabolized in humans.
No evidence of ibandronate being metabolized in humans. Route of Elimination: Ibandronate is eliminated by renal excretion. Unabsorbed ibandronate is eliminated unchanged in the feces. Half Life: 10-60 hours
FDA Pharmacological Classification
UMD7G2653W
IBANDRONIC ACID
Established Pharmacologic Class [EPC] - Bisphosphonate
Chemical Structure [CS] - Diphosphonates
Ibandronic acid is a Bisphosphonate.
Absorption, Distribution and Excretion
Oral ibandronate is 0.63% bioavailable. In a study of healthy males, a 10mg oral dose had a Tmax of 1.1±0.6h and a Cmax of 4.1±2.6ng/mL. The Tmax is approximately 1 hour, while Cmax varies depending on dose. A 2mg intravenous dose of ibandronate has an AUC of 316ng\*h/mL, a 4mg intravenous dose of ibandronate has an AUC of 581ng\*h/mL, and a 6mg intravenous dose of ibandronate has an AUC of 908ng\*h/mL.
Ibandronate is predominantly eliminated in the urine and the unabsorbed drug is eliminated unchanged in the feces.
The apparent terminal volume of distribution of ibandronate is 90-368L in headlthy subjects and 103L in postmenopausal women with osteopenia.
The total clearance of ibandronate is 84-160mL/min.
용도 및 제조
Uses
Use (kg; approx.) in Germany (2009): >100
For the treatment and prevention of osteoporosis in postmenopausal women.
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