BFQ

IBANDRONATE

Created:	2006-01-11
Last modified:	2021-03-01

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4 entries where BFQ is found as a standalone ligand1 entries where BFQ is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	0

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Chemical Component Summary
Name	IBANDRONATE
Synonyms	[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID
Systematic Name (OpenEye OEToolkits)	[1-hydroxy-3-(methyl-pentyl-amino)-1-phosphono-propyl]phosphonic acid
Formula	C₉ H₂₃ N O₇ P₂
Molecular Weight	319.229
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O
SMILES	CACTVS	3.341	CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES	CACTVS	3.341	CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCC[N@](C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChI	InChI	1.03	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	InChI	1.03	MPBVHIBUJCELCL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB00710
Name	Ibandronate
Groups	approved investigational
Description	Ibandronate, or BM 21.0955, is a third generation, nitrogen containing bisphosphonate similar to [zoledronic acid], [minodronic acid], and [risedronic acid].[A203111,A203138] It is used to prevent and treat postmenopausal osteoporosis.[L13805,L13808] Ibandronate was first described in the literature in 1993 as a treatment for bone loss in dogs.[A203138] Ibandronate was granted FDA approval on 16 May 2003.[L13805]
Synonyms	Ibandronic acid Ibandronate sodium Ibandronate ácido ibandrónico
Brand Names	Ibandronic Acid Teva Ibandronic Acid Sandoz Ibandronate Sodium Ibandronate sodium Ibandronic Acid Accord Boniva Bonviva Iasibon Bondenza Bondronat
Indication	For the treatment and prevention of osteoporosis in postmenopausal women.[L13805,L13808]
Categories	Agents Causing Muscle Toxicity Bisphosphonates Bone Density Conservation Agents Drugs Affecting Bone Structure and Mineralization Drugs for Treatment of Bone Diseases Musculo-Skeletal System Organophosphonates Organophosphorus Compounds Potential QTc-Prolonging Agents QTc Prolonging Agents
ATC-Code	M05BA06 M05BB09
CAS number	114084-78-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Hydroxylapatite	-	unknown	antagonist
Geranylgeranyl pyrophosphate synthase	MEKTQETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIII...	unknown	inhibitor
Farnesyl pyrophosphate synthase	MPLSRWLRSVGVFLLPAPYWAPRERWLGSLRRPSLVHGYPVLAWHSARCW...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682