Alendronate sodium trihydrate - 10mM in Water , CAS No.121268-17-5

CAS: 121268-17-5 Cat. No.: A420924 Molecular Weight: 325.12 EC Number: 601-766-4

GRADE & PURITY 10mM in Water

Synonyms

121268-17-5|Alendronate sodium trihydrate|Fosamax|Alendronate monosodium trihydrate|Alendronate sodium hydrate|Adronat|Alendros|Sodium alendronate|SODIUM ALENDRONATE TRIHYDRATE|2UY4M2U3RA|CHEBI:2566|Alendronic acid monosodium salt trihydrate|DTXSID7047801

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

It's odorless and tasteless.Alendronate sodium trihydrate is a bone resorption inhibitor, farnesyl diphosphate synthase inhibitor and CD45 protein tyrosine phosphatase inhibitor.

Specifications

Synonyms

121268-17-5 | Alendronate sodium trihydrate | Fosamax | Alendronate monosodium trihydrate | Alendronate sodium hydrate | Adronat | Alendros | Sodium alendronate | SODIUM ALENDRONATE TRIHYDRATE | 2UY4M2U3RA | CHEBI:2566 | Alendronic acid monosodium salt trihydrate | DTXSID7047801

Specifications & Purity

10mM in Water

Biochemical and Physiological Mechanisms

Alendronate sodium trihydrate is a bone resorption inhibitor; farnesyl diphosphate synthase inhibitor (IC50 = 460 nM); CD45 protein tyrosine phosphatase inhibitor.Potent bone resorption inhibitor. Inhibits farnesyl synthase (IC 50 = 460 nM) and the isopre

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.O.O.O.[Na+]
• IUPAC Name: sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate
• InChIKey: DCSBSVSZJRSITC-UHFFFAOYSA-M
• 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
• Isomeric SMILES: C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.O.O.O.[Na+]
• WGK Germany: 3
• RTECS: SZ6523500
• Molecular Weight: 325.12
• Reaxy-Rn: 13434693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13434693&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphonic acids and derivatives
      • Subclass Bisphosphonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Bisphosphonates
• Intermediate Tree Nodes: Not available
• Direct Parent: Bisphosphonates
• Alternative Parents: Organic phosphonic acids Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic zwitterions Organic sodium salts Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Bisphosphonate - Organophosphonic acid - Organic alkali metal salt - Amine - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organic sodium salt - Organic salt - Organic zwitterion - Primary amine - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
• External Descriptors: hydrate - organic sodium salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAW264.7 (28094 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: heat sensitive
• Molecular Weight: 325.120 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 325.03 Da
• Monoisotopic Mass: 325.03 Da
• Topological Polar Surface Area: 167.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 293.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

XLogP3

References

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