Ibandronate sodium - 10mM in Water , Farnesyl diphosphate synthase inhibitor, CAS No.138926-19-9, Farnesyl diphosphate synthase inhibitor

CAS: 138926-19-9 Cat. No.: I421468 분자식: C₉H₂₂NO₇P₂·Na·H₂O 분자량: 359.23 EC 번호: 639-757-2

GRADE & PURITY 10mM in Water

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 -80°C

Shipped In

Dry ice packs + Cold packs

개요

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

Specifications

동의어

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

사양 및 순도

10mM in Water

생화학 및 생리적 메커니즘

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

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

INHIBITOR

작동 메커니즘

Farnesyl diphosphate synthase inhibitor

이름과 식별자

Pubchem Sid

528764929

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 Organic phosphonic acids and derivatives
      • Subclass Bisphosphonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

관련 대상(비인간)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 감도: light sensitive
• 분자량: 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