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40391-99-9 molecular structure
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(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

ChemBase ID: 167
Molecular Formular: C3H11NO7P2
Molecular Mass: 235.069462
Monoisotopic Mass: 235.00107496
SMILES and InChIs

SMILES:
P(=O)(O)(O)C(P(=O)(O)O)(O)CCN
Canonical SMILES:
NCCC(P(=O)(O)O)(P(=O)(O)O)O
InChI:
InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
InChIKey:
WRUUGTRCQOWXEG-UHFFFAOYSA-N

Cite this record

CBID:167 http://www.chembase.cn/molecule-167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
IUPAC Traditional name
pamidronate
Brand Name
Amidronate
Aminomux
Aredia
Synonyms
Acide pamidronique [INN-French]
Acido pamidronico [INN-Spanish]
Acidum pamidronicum [INN-Latin]
APD
Pamidronate Disodium
Pamidronic acid
Pamidronate
Pamidronic acid
Pamidronic AcidSee P172500
CAS Number
40391-99-9
PubChem SID
46504823
160963630
PubChem CID
4674

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 0.6686214  H Acceptors
H Donor LogD (pH = 5.5) -6.578678 
LogD (pH = 7.4) -6.911782  Log P -4.536483 
Molar Refractivity 42.6188 cm3 Polarizability 17.42429 Å3
Polar Surface Area 161.31 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P -1.41  LOG S -1.17 
Solubility (Water) 1.58e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Hydrophobicity(logP)
-4.7 expand Show data source
MSDS Link
Download expand Show data source
Target
Others expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

DrugBank DrugBank TRC TRC
DrugBank - DB00282 external link
Item Information
Drug Groups approved
Description Pamidronic acid (INN) or pamidronate disodium (USAN), marketed as pamidronate disodium pentahydrate under the brand name Aredia, is a bisphosphonate. [Wikipedia]
Indication For the treatment of moderate or severe hypercalcemia associated with malignancy
Pharmacology Pamidronate is in a class of drugs called bisphosphonates. Pamidronate reduces breakdown of the bones. Pamidronate is used in the treatment of Paget's disease of bone; to reduce high levels of calcium in the blood associated with malignancy (cancer); and to reduce the breakdown of bone due to metastases of breast cancer or multiple myeloma.
Toxicity Side effects include an allergic reaction, kidney problems, seizures, low levels of calcium, magnesium, or phosphorus in the blood
Affected Organisms
Humans and other mammals
Biotransformation Pamidronate is not metabolized and is exclusively eliminated by renal excretion
Absorption Plasma concentration rises rapidly upon IV administration.
Half Life The mean ± SD elimination half-life is 28 ± 7 hours
Protein Binding Approximately 54% to human serum proteins.
Elimination Pamidronate is not metabolized and is exclusively eliminated by renal excretion.
Clearance * 107 +/- 50 mlL/min
References
Zarychanski R, Elphee E, Walton P, Johnston J: Osteonecrosis of the jaw associated with pamidronate therapy. Am J Hematol. 2006 Jan;81(1):73-5. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com
Toronto Research Chemicals - P172490 external link
A biphosphonate bone resorption inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sissons, C.H., et al.: Oral Microbiol. Immunol., 15, 317 (2000)
  • • Chen, J.X., et al.: J. Cell Physiol., 186, 116 (2001)
  • • Zarychanski R, Elphee E, Walton P, Johnston J: Osteonecrosis of the jaw associated with pamidronate therapy. Am J Hematol. 2006 Jan;81(1):73-5. Pubmed
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PATENTS

PATENTS

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