Ibandronate sodium - ≥98% , Farnesyl diphosphate synthase inhibitor, CAS No.138926-19-9, Farnesyl diphosphate synthase inhibitor

CAS: 138926-19-9 Cat. No.: I129388 Fórmula: C₉H₂₂NO₇P₂·Na·H₂O Peso molecular: 359.23 Número CE: 639-757-2

GRADE & PURITY ≥98%

Synonyms

DTXSID00930252 | Q27281013 | D71219 | DP-R206 COMPONENT IBANDRONATE | Ro-200-5450 | Phosphonic acid, P,P'-[1-hydroxy-3-(methylpentylamino)propylidene]bis-, sodium salt, hydrate (1:1:1) | Phosphonic acid, (1-hydroxy-3-(methylpentylamino)propylidene)bis-, m

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Ibandronate is a highly potent nitrogen-containing bisphosphonate used for the treatment of osteoporosis.
An inhibitor of bone resorption.

Specifications

Sinónimos

DTXSID00930252 | Q27281013 | D71219 | DP-R206 COMPONENT IBANDRONATE | Ro-200-5450 | Phosphonic acid, P,P'-[1-hydroxy-3-(methylpentylamino)propylidene]bis-, sodium salt, hydrate (1:1:1) | Phosphonic acid, (1-hydroxy-3-(methylpentylamino)propylidene)bis-, m

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Ibandronate Sodium Monohydrate inhibits bone resorption as a sodium salt and complexed with technetium Tc 99m for bone imaging. The monophosphonates are not active and the biphosphonates are used in disorders affecting the skeleton such as metastatic dise

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Mecanismo de ação

Farnesyl diphosphate synthase inhibitor

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504769488

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504769488

Sorrisos canónicos

CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].O.[Na+]

IUPAC Name

sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate

InChIKey

VBDRTGFACFYFCT-UHFFFAOYSA-M

INCHI

1S/C9H23NO7P2.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);;1H2/q;+1;/p-1

SMILES isoméricas

CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].O.[Na+]

Peso molecular

359.23

Reaxy-Rn

11333707

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11333707&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Organic phosphonic acids and derivatives
• Subclass: Bisphosphonates
• Intermediate Tree Nodes: Not available
• Direct Parent: Bisphosphonates
• Alternative Parents: Organic phosphonic acids 1,3-aminoalcohols Trialkylamines Organophosphorus compounds Organooxygen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Bisphosphonate - 1,3-aminoalcohol - Organophosphonic acid - Tertiary amine - Tertiary aliphatic amine - Organic alkali metal salt - Organic sodium salt - Organic salt - Organic zwitterion - Organic nitrogen compound - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrição: 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: Not available

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

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water (72 mg/ml at 25 °C), ethanol (<1 mg/ml at 25 °C), and DMSO (<1 mg/ml at 25 °C).
• Sensibilidade: light sensitive
• Peso molecular: 359.230 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 359.087 Da
• Monoisotopic Mass: 359.087 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 377.000
• 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: 3

XLogP3