Zoledronate trisodiumProduct ingredient for Zoledronic acid

Name
Zoledronate trisodium
Drug Entry
Zoledronic acid

Zoledronic acid, or CGP 42'446,8 is a third generation, nitrogen containing bisphosphonate similar to ibandronic acid, minodronic acid, and risedronic acid.5 Zoledronic acid is used to treat and prevent multiple forms of osteoporosis, hypercalcemia of malignancy, multiple myeloma, bone metastases from solid tumors, and Paget’s disease of bone.12,13,14 Zoledronic acid was first described in the literature in 1994.8

Zoledronic acid was granted FDA approval on 20 August 2001.12

Accession Number
DBSALT001758
Structure
Thumb
Synonyms
Zoledronic acid trisodium salt hydrate
External IDs
CGP 42446B / CGP-42446B
UNII
ARL915IH66
CAS Number
165800-08-8
Weight
Average: 1726.204
Monoisotopic: 1725.73191642
Chemical Formula
C25H39N10Na15O37P10
InChI Key
HYMYRPXSMHJPGD-UHFFFAOYSA-A
InChI
InChI=1S/5C5H10N2O7P2.15Na.2H2O/c5*8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;;;;;;;;;;;;;;;/h5*1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;;;;;;;;;;;;;;2*1H2/q;;;;;15*+1;;/p-15
IUPAC Name
pentadecasodium dihydrate pentakis(hydrogen [1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonate)
SMILES
O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OC(CN1C=CN=C1)(P(O)([O-])=O)P([O-])([O-])=O.OC(CN1C=CN=C1)(P(O)([O-])=O)P([O-])([O-])=O.OC(CN1C=CN=C1)(P(O)([O-])=O)P([O-])([O-])=O.OC(CN1C=CN=C1)(P(O)([O-])=O)P([O-])([O-])=O.OC(CN1C=CN=C1)(P(O)([O-])=O)P([O-])([O-])=O
ChemSpider
30791803
ChEMBL
CHEMBL3989655
Predicted Properties
PropertyValueSource
Water Solubility7.25 mg/mLALOGPS
logP-0.35ALOGPS
logP-3.9ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.66ChemAxon
pKa (Strongest Basic)6.68ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area161.6 Å2ChemAxon
Rotatable Bond Count20ChemAxon
Refractivity48.79 m3·mol-1ChemAxon
Polarizability18.91 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon