Details of the Drug

General Information of Drug (ID: DM0QZBN)

Drug Name

Ibandronate

Synonyms

BFQ; Acid ibandronico; Ibandronic Acid; Bisphosphonate 2; R484; RPR 102289A; Bondronat (TN); Boniva (TN); Bonviva (TN); Ibandronic acid (INN); Ibandronic acid [INN:BAN]; RPR-102289A; Ibandronic acid, sodium salt, monohydrate; Roche brand of ibandronic acid, sodium salt, monohydrate; [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid; [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID; (1-Hydroxy-3-(methylpentylamino)propylidene)diphosphonic acid; (1-hydroxy-3-(methylpentylamino)propylidene)bisphosphonate; 1-hydroxy-3-(methylpentylamino)propylidenebisphosphonate

Indication

Disease Entry	ICD 11	Status	REF
Hypercalcaemia	5B91.0	Approved	[1]
Osteoporosis	FB83.0	Approved	[2]
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Therapeutic Class

Bone Density Conservation Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

319.23

Logarithm of the Partition Coefficient (xlogp)

-4.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption Cmax: The maximum plasma concentration (Cmax) of drug is 4.1 +/- 2.6 mcg/L [3]
Absorption Tmax: The time to maximum plasma concentration (Tmax) is 1.1 +/- 0.6 h [3]
BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [4]
Bioavailability: The bioavailability of drug is 0.63% [3]
Clearance: The total clearance of drug is 84-160 mL/min [5]
Elimination: 55% of drug is excreted from urine in the unchanged form [4]
Half-life: The concentration or amount of drug in body reduced by one-half in 37 - 157 hours [5]
Metabolism: The drug is not metabolised [5]
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.13063 micromolar/kg/day [6]
Unbound Fraction: The unbound fraction of drug in plasma is 0.15% [7]
Vd: The volume of distribution (Vd) of drug is 90-368 L [3]

Chemical Identifiers

Formula: C9H23NO7P2
IUPAC Name: [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
Canonical SMILES: CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChI: InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 60852
CAS Number: 114084-78-5
DrugBank ID: DB00710
TTD ID: D08SJZ
ACDINA ID: D00319

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Geranyltranstransferase (FDPS)	TTIKWV4	FPPS_HUMAN	Modulator	[8]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[9]
Prostaglandin G/H synthase 2 (PTGS2)	OT75U9M4	PGH2_HUMAN	Gene/Protein Processing	[10]
Ras-related protein Rap-1A (RAP1A)	OT5RH6TI	RAP1A_HUMAN	Post-Translational Modifications	[11]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from Ibandronate (Comorbidity)

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Comorbidity	REF
Remdesivir	DMBFZ6L	Moderate	Decreased renal excretion of Ibandronate caused by Remdesivir mediated nephrotoxicity.	1D6YCoronavirus Disease 2019 [1D6YCoronavirus Disease 2019]	[12]
Framycetin	DMF8DNE	Moderate	Increased risk of hypocalcemia by the combination of Ibandronate and Framycetin.	Alcoholic liver disease [DB94]	[13]
Inotersen	DMJ93CT	Major	Increased risk of nephrotoxicity by the combination of Ibandronate and Inotersen.	Amyloidosis [5D00]	[14]
Streptomycin	DME1LQN	Moderate	Increased risk of hypocalcemia by the combination of Ibandronate and Streptomycin.	Bacterial infection [1A00-1C4Z]	[13]
Netilmicin	DMRD1QK	Moderate	Increased risk of hypocalcemia by the combination of Ibandronate and Netilmicin.	Bacterial infection [1A00-1C4Z]	[13]
Iodipamide	DMXIQYS	Major	Increased risk of nephrotoxicity by the combination of Ibandronate and Iodipamide.	Cholelithiasis [DC11]	[15]
Ketoprofen	DMRKXPT	Moderate	Increased risk of GI mucosal injury/bleeding risk by the combination of Ibandronate and Ketoprofen.	Chronic pain [MG30]	[14]
Mefenamic acid	DMK7HFI	Moderate	Increased risk of GI mucosal injury/bleeding risk by the combination of Ibandronate and Mefenamic acid.	Female pelvic pain [GA34]	[14]
Pentamidine	DMHZJCG	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Pentamidine.	Fungal infection [1F29-1F2F]	[13]
Bumetanide	DMRV7H0	Moderate	Increased risk of hypocalcemia by the combination of Ibandronate and Bumetanide.	Heart failure [BD10-BD1Z]	[16]
Etelcalcetide	DMHP9BL	Major	Increased risk of hypocalcemia by the combination of Ibandronate and Etelcalcetide.	Hyper-parathyroidism [5A51]	[14]
Meclofenamic acid	DM05FXR	Moderate	Increased risk of GI mucosal injury/bleeding risk by the combination of Ibandronate and Meclofenamic acid.	Inflammatory spondyloarthritis [FA92]	[17]
Iron	DMAP8MV	Moderate	Decreased absorption of Ibandronate due to formation of complexes caused by Iron.	Iron deficiency anaemia [3A00]	[18]
Moxetumomab pasudotox	DMN63DZ	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Moxetumomab pasudotox.	Mature B-cell leukaemia [2A82]	[13]
Exjade	DMHPRWG	Major	Increased risk of GI mucosal injury/bleeding risk by the combination of Ibandronate and Exjade.	Mineral absorption/transport disorder [5C64]	[19]
Gallium nitrate	DMF9O6B	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Gallium nitrate.	Mineral excesses [5B91]	[13]
Naproxen	DMZ5RGV	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Naproxen.	Osteoarthritis [FA00-FA05]	[14]
Etodolac	DM6WJO9	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Etodolac.	Pain [MG30-MG3Z]	[14]
Ibuprofen	DM8VCBE	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Ibuprofen.	Pain [MG30-MG3Z]	[14]
Choline salicylate	DM8P137	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Choline salicylate.	Postoperative inflammation [1A00-CA43]	[14]
Bromfenac	DMKB79O	Moderate	Increased risk of GI mucosal injury/bleeding risk by the combination of Ibandronate and Bromfenac.	Postoperative inflammation [1A00-CA43]	[14]
Temsirolimus	DMS104F	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Temsirolimus.	Renal cell carcinoma [2C90]	[13]
Colistimethate	DMZ9BMU	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Colistimethate.	Respiratory infection [CA07-CA4Z]	[13]
Salsalate	DM13P4C	Moderate	Increased risk of GI mucosal injury/bleeding risk by the combination of Ibandronate and Salsalate.	Rheumatoid arthritis [FA20]	[14]
Flurbiprofen	DMGN4BY	Moderate	Increased risk of GI mucosal injury/bleeding risk by the combination of Ibandronate and Flurbiprofen.	Rheumatoid arthritis [FA20]	[14]
Sulfasalazine	DMICA9H	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Sulfasalazine.	Rheumatoid arthritis [FA20]	[13]
Salicyclic acid	DM2F8XZ	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Salicyclic acid.	Seborrhoeic dermatitis [EA81]	[17]
Telavancin	DM58VQX	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Telavancin.	Staphylococcal/streptococcal disease [1B5Y]	[13]
Sirolimus	DMGW1ID	Major	Increased risk of nephrotoxicity by the combination of Ibandronate and Sirolimus.	Transplant rejection [NE84]	[20]
Tacrolimus	DMZ7XNQ	Major	Increased risk of nephrotoxicity by the combination of Ibandronate and Tacrolimus.	Transplant rejection [NE84]	[20]
Olsalazine	DMZW9HA	Moderate	Increased risk of nephrotoxicity by the combination of Ibandronate and Olsalazine.	Ulcerative colitis [DD71]	[13]
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Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Sodium stearyl fumarate	E00545	23665634	lubricant
Stearic acid	E00079	5281	Emulsifying agent; Solubilizing agent; Viscosity-controlling agent; lubricant
Ammonia	E00007	222	Alkalizing agent
Carmellose sodium	E00625	Not Available	Disintegrant
Crospovidone	E00626	Not Available	Disintegrant
Ferric hydroxide oxide yellow	E00539	23320441	Colorant
Ferrosoferric oxide	E00231	14789	Colorant
Hexahydric alcohol	E00083	5780	Diluent; Flavoring agent; Humectant; Plasticizing agent
Lactose monohydrate	E00393	104938	Binding agent; Diluent; Dry powder inhaler carrier; Lyophilization aid
Magnesium stearate	E00208	11177	lubricant
Polyethylene glycol 400	E00653	Not Available	Coating agent; Diluent; Ointment base; Plasticizing agent; Solvent; Suppository base; lubricant
Polyethylene glycol 6000	E00655	Not Available	Coating agent; Diluent; Ointment base; Plasticizing agent; Solvent; Suppository base; lubricant
Polyvinyl alcohol	E00666	Not Available	Coating agent; Emulsion stabilizing agent; Film/Membrane-forming agent
Povidone	E00667	Not Available	Binding agent; Coating agent; Disintegrant; Film/membrane-forming agent; Solubilizing agent; Suspending agent
Propylene glycol	E00040	1030	Antimicrobial preservative; Humectant; Plasticizing agent; Solvent
Silicon dioxide	E00670	Not Available	Anticaking agent; Opacifying agent; Viscosity-controlling agent
Talc	E00520	16211421	Anticaking agent; Diluent; Glidant; lubricant
Titanium dioxide	E00322	26042	Coating agent; Colorant; Opacifying agent
Triacetin	E00080	5541	Humectant; Plasticizing agent; Solvent
Water	E00035	962	Solvent
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Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Ibandronic acid 150 mg tablet	150 mg	Oral Tablet	Oral

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References

1	Ibandronate FDA Label
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3059).
3	Reginster JY, Neuprez A, Bruyere O: Ibandronate in profile: drug characteristics and clinical efficacy. Expert Opin Drug Metab Toxicol. 2008 Jul;4(7):941-51. doi: 10.1517/17425255.4.7.941.
4	BDDCS applied to over 900 drugs
5	FDA Approved Drug Products: Boniva Ibandronate Oral Tablets
6	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
7	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
8	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
9	The bisphosphonate ibandronate promotes apoptosis in MDA-MB-231 human breast cancer cells in bone metastases. Cancer Res. 2001 Jun 1;61(11):4418-24.
10	Stimulation of cyclooxygenase-2 expression by bone-derived transforming growth factor-beta enhances bone metastases in breast cancer. Cancer Res. 2006 Feb 15;66(4):2067-73.
11	Extracellular calcium increases bisphosphonate-induced growth inhibition of breast cancer cells. Breast Cancer Res. 2008;10(1):R4. doi: 10.1186/bcr1845. Epub 2008 Jan 11.
12	Cerner Multum, Inc. "Australian Product Information.".
13	Banerjee D, Asif A, Striker L, Preston RA, Bourgoignie JJ, Roth D "Short-term, high-dose pamidronate-induced acute tubular necrosis: The postulated mechanisms of bisphosphonate nephrotoxicity." Am J Kidney Dis 41 (2003): E18. [PMID: 12778436]
14	Cerner Multum, Inc. "UK Summary of Product Characteristics.".
15	Wong GT, Lee EY, Irwin MG. Contrast induced nephropathy in vascular surgery.?Br J Anaesth. 2016;117 Suppl 2:ii63-ii73. [PMID: 27566809]
16	Product Information. Zometa (zoledronic acid). Novartis Pharmaceuticals, East Hanover, NJ.
17	Product Information. Actonel (risedronate). Procter and Gamble Pharmaceuticals, Cincinnati, OH.
18	Product Information. Bonefos (clodronate). Rhone-Poulenc Rorer Canada Inc, Laval, QC.
19	Product Information. Exjade (deferasirox). Novartis Pharmaceuticals, East Hanover, NJ.
20	Product Information. Prograf (tacrolimus). Fujisawa, Deerfield, IL.