ibandronic acid   

GtoPdb Ligand ID: 3059

Synonyms: Bondronat® | Boniva® | ibandronate
ibandronic acid is an approved drug (EMA (1996))
Compound class: Synthetic organic
Comment: Ibandronic acid is a potent bisphosphonate drug.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 158.15
Molecular weight 319.09
XLogP -2.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C
Isomeric SMILES CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C
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)
InChI Key MPBVHIBUJCELCL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (EMA (1996))
Withdrawn drug? Yes
IUPAC Name
{1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid
International Nonproprietary Names
INN number INN
7189 ibandronic acid
Synonyms
Bondronat® | Boniva® | ibandronate
Database Links
CAS Registry No. 114084-78-5
ChEMBL Ligand CHEMBL997
DrugBank Ligand DB00710
DrugCentral Ligand 1404
GtoPdb PubChem SID 135649664
PubChem CID 60852
RCSB PDB Ligand BFQ
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Search UniChem for chemical match using the InChIKey MPBVHIBUJCELCL-UHFFFAOYSA-N
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SynPHARM 79510 (in complex with farnesyl diphosphate synthase)
Wikipedia Ibandronic_acid