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sodium trihydrate hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate
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ChemBase ID:
72767
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Molecular Formular:
C4H18NNaO10P2
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Molecular Mass:
325.123712
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Monoisotopic Mass:
325.03036332
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SMILES and InChIs
SMILES:
P(=O)(C(CCCN)(P(=O)(O)[O-])O)(O)O.[Na+].O.O.O
Canonical SMILES:
NCCCC(P(=O)(O)O)(P(=O)(O)[O-])O.O.O.O.[Na+]
InChI:
InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1
InChIKey:
DCSBSVSZJRSITC-UHFFFAOYSA-M
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Cite this record
CBID:72767 http://www.chembase.cn/molecule-72767.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium trihydrate hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate
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IUPAC Traditional name
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sodium trihydrate alendronate(1-)
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Synonyms
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4-amino-1-hydroxy-1-phosphonobutyl phosphonic acid, monosodium
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MK-217
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Alendronate sodium trihydrate
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Fosamax
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Alendronate sodium
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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0.69048136
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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-6.2311473
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LogD (pH = 7.4)
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-6.5533237
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Log P
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-4.190998
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Molar Refractivity
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46.2521 cm3
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Polarizability
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19.072546 Å3
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Polar Surface Area
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164.14 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Selleck Chemicals
Sigma Aldrich
Selleck Chemicals -
S1624
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Research Area: Metabolic Disease, Endocrinology Biological Activity: Alendronate (Fosamax) is a farnesyl diphosphate synthase inhibitor with IC50 of 460 nM. It is a nitrogen-containing bisphosphate that acts as a robust inhibitor of bone resorption and induces apoptosis in osteoclasts. [1] It causes disruption of the ruffled border and actin cytoskeleton of osteoclasts and induces in vitro apoptosis of osteoclasts and macrophages by inhibiting farnesyl diphosphate synthase (IC50 = 460 nM). [2] It efficiently chelates metal ions and functions as a broad-spectrum MMP inhibitor (IC50 ~ 40 - 70 µM). And it also displays antimetastatic, anti-invasive and cell-adhesion-promoting properties (IC50 ~ 1 pM, in vitro invasion of prostate cancer cells). |
Sigma Aldrich -
A4978
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Frequently Asked Questions Live Chat and Frequently Asked Questions are available for this Product. Biochem/physiol Actions Alendronate sodium trihydrate is a bone resorption inhibitor; farnesyl diphosphate synthase inhibitor (IC50 = 460 nM); CD45 protein tyrosine phosphatase inhibitor. Application Alendronate sodium trihydrate is a bone resorption inhibitor, farnesyl diphosphate synthase inhibitor and CD45 protein tyrosine phosphatase inhibitor. |
PATENTS
PATENTS
PubChem Patent
Google Patent