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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3989569
CHEMBL3989569
Compound Name IBANDRONATE SODIUM
ChEMBL Synonyms IBANDRONATE SODIUM | Boniva | BM 21.0955 NA H20
Max Phase 4 (Approved)
Trade Names Boniva | IBANDRONATE SODIUM
Molecular Formula C9H24NNaO8P2

Additional synonyms for CHEMBL3989569 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.[Na+].CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-]
Standard InChI InChI=1S/C9H23NO7P2.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13 ...
Download InChI
Standard InChI Key VBDRTGFACFYFCT-UHFFFAOYSA-M

Sources

  • Orange Book
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL3989569

Molecule Features

CHEMBL3989569 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Farnesyl diphosphate synthase inhibitor Farnesyl diphosphate synthase DailyMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OsteoporosisD010024EFO:0003882osteoporosis4ClinicalTrials
DailyMed

Clinical Data

ClinicalTrials.gov IBANDRONATE SODIUM
The Cochrane Collaboration IBANDRONATE SODIUM

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL3989569. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 1.000
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 1.000
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.999
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.993
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.981
CHEMBL5936 Toll-like receptor 7 Homo sapiens 0.942
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.593
CHEMBL2129 Peroxisome proliferator-activated receptor alpha Rattus norvegicus 0.589



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 1.000
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 1.000
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.998
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.991
CHEMBL5936 Toll-like receptor 7 Homo sapiens 0.988
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.982
CHEMBL2129 Peroxisome proliferator-activated receptor alpha Rattus norvegicus 0.735
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.729
CHEMBL3593 Lanosterol synthase Homo sapiens 0.614
CHEMBL2424504 Lysine-specific demethylase 5A Homo sapiens 0.602
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.551
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.292
CHEMBL3383 Carboxylesterase Sus scrofa 0.248

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
319.2 319.095 0.5 9 138.53 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 5 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.6 9.5 2.33 -2.08 0 19 0.31

Structural Alerts

There are 7 structural alerts for CHEMBL3989569. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VBDRTGFACFYFCT-UHFFFAOYSA-M
DailyMed ibandronate sodium

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3989569



ACToR 138926-19-9
eMolecules 10704707
FDA SRS J12U072QL0
MolPort MolPort-023-219-579
PubChem 23663991
PubChem: Drugs of the Future 12014723
PubChem: Thomson Pharma 16698272
SureChEMBL SCHEMBL1120210

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/VBDRTGFACFYFCT-UHFFFAOYSA-M spacer
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