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.^14,15,16 Zoledronic acid was first described in the literature in 1994.⁸

Zoledronic acid was granted FDA approval on 20 August 2001.¹⁴

See full entry for Zoledronic acid

Accession Number

DBSALT001758

Structure

Similar Structures

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

External Links

ChemSpider: 30791803
ChEMBL: CHEMBL3989655

Predicted Properties

Property	Value	Source
Water Solubility	7.25 mg/mL	ALOGPS
logP	-0.35	ALOGPS
logP	-3.9	Chemaxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.66	Chemaxon
pKa (Strongest Basic)	6.68	Chemaxon
Physiological Charge	-3	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	161.6 Å²	Chemaxon
Rotatable Bond Count	20	Chemaxon
Refractivity	48.79 m³·mol^-1	Chemaxon
Polarizability	18.91 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Zoledronate trisodiumProduct ingredient for Zoledronic acid

Structure for Zoledronate trisodium (DBSALT001758)