Ibandronate

HCID 60852

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Basic information

CAS
114084-78-5
Standard SMILES
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey
MPBVHIBUJCELCL-UHFFFAOYSA-N
Molecular formula
C9H23NO7P2
Average molar mass
319.23 g/mol
Monoisotopic mass
319.09497534

Overview

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.

Names & identifiers

Preferred name
Ibandronate
IUPAC
[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid

Names & synonyms

Ibandronic AcidIbandronate114084-78-5BondenzaIasibon{1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acidIbandronic Acid TevaIbandronic Acid AccordIbandronic Acid SandozAcido ibandronicoacide ibandronique[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
Show more names
UMD7G2653WNSC-722623DTXSID5048340RPR-102289AQuodixor(1-hydroxy-3-(methyl(pentyl)amino)-1-phosphonopropyl)phosphonic acidacidum ibandronicumRefChem:56785

Database identifiers

CAS
114084-78-5
PubChem CID
60852
DTXSID
DTXSID5048340
ChEMBL
CHEMBL997
UNII
UMD7G2653W
EC Number
688-095-0
Nikkaji
J476.066B

Properties

Computed structural propertiesFilling in

XLogP
-4.1
Topological polar surface area
139 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
8
Rotatable bonds
9
Heavy atoms
19

Experimental & physicochemical properties

Drugs · 2 items

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals

LogP-2.1
Solubility · 2 items

Freely soluble

1.34e+01 g/L

Human Drugs · 6 items

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

Melting Point113-115
Physical DescriptionSolid

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

Toxicology

Exposure RoutesPoorly absorbed (mean bioavailability following a 2.5 mg oral dose is about 0.6% compared to intravenous dosing). Absorption is impaired by any kind of food or drink other than plain water.
Toxicity Summary · 1 item

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.

Signs and SymptomsLD<sub>50</sub> = 811 mg/kg (rat, oral), side effects include bronchitis, pneumonia and urinary tract infections.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Drug Induced Liver Injury · 5 items

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

ibandronate

DILI Negative

Oral

DOI:10.1016/j.drudis.2019.09.022

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

Chemistry & industry

Pharmacology

ATC Code · 2 items

M - Musculo-skeletal system

QM - Musculo-skeletal system

Protein BindingIbandronate's protein binding in serum varies from 85.7-99.5% over a concentration of 0.5-10ng/mL, but is generally 86% across a concentration range of 20-2000ng/mL.
Pharmacodynamics · 1 item

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 · 1 item

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.

Biological Half-LifeThe half life of ibandronate in postmenopausal women ranges from 37-157 hours.
Metabolism/Metabolites · 2 items

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

Uses & manufacturing

Uses · 2 items

Use (kg; approx.) in Germany (2009): >100

For the treatment and prevention of osteoporosis in postmenopausal women.

Suppliers18 total

南京望知星医药科技有限公司18569809817 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]

Related reactions

36 records

Compound notes

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