Olpadronic Acid - Moligand™, ≥95% , CAS No.63132-39-8

CAS: 63132-39-8 Cat. No.: O333101 Formule: C₅H₁₅NO₇P₂ Poids moléculaire: 263.12 Numéro CE: 831-555-4

GRADE & PURITY Moligand™, ≥95%

Synonyms

(3-(dimethylamino)-1-hydroxypropane-1,1-diyl)bis(phosphonic acid) | Me2APD | Me2-APD | Q2823292 | EN300-310746 | Phosphonic acid, (3-(dimethylamino)-1-hydroxypropylidene)bis- | UGEPSJNLORCRBO-UHFFFAOYSA-N | 874HHB2V3S | Olpadronic acid | SCHEMBL138988 | O

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Olpadronic acid (Olpadronate) is an orally active amino-bisphosphonate and inhibits bone resorption. Olpadronic acid also prevents bone destruction and tumor growth in the skeletal prostate cancer mouse model. Olpadronic acid can be used for research of osteoporosis, malignancies and rheumatoid arthritis.

Specifications

Synonymes

(3-(dimethylamino)-1-hydroxypropane-1,1-diyl)bis(phosphonic acid) | Me2APD | Me2-APD | Q2823292 | EN300-310746 | Phosphonic acid, (3-(dimethylamino)-1-hydroxypropylidene)bis- | UGEPSJNLORCRBO-UHFFFAOYSA-N | 874HHB2V3S | Olpadronic acid | SCHEMBL138988 | O

Spécifications et pureté

Moligand™, ≥95%

Conditions de stockage de stockage

Protected from light,Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥95%

Propriétés du produit

pKa

pKa: 1.46 (Predicted), pKa: 9.42 (Predicted)

Ki Data

Hypoxanthine-guanine phosphoribosyltransferase: Ki= 126 μM (Trypanosoma brucei brucei)

Noms et identifiants

Sourires canoniques

CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O

IUPAC Name

[3-(dimethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid

InChIKey

UGEPSJNLORCRBO-UHFFFAOYSA-N

INCHI

1S/C5H15NO7P2/c1-6(2)4-3-5(7,14(8,9)10)15(11,12)13/h7H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)

Isomères SMILES

CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O

Poids moléculaire

263.12

Reaxy-Rn

1978172

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1978172&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 Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Bisphosphonate - Organophosphonic acid - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Amine - 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: 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

Cibles associées (humaines)

HPRT1 Tchem Hypoxanthine-guanine phosphoribosyltransferase (369 Activities)

Discover Target: HPRT1

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

Cibles associées (non humaines)

Trypanosoma brucei (78846 Activities)

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Entamoeba histolytica (2676 Activities)

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Plasmodium falciparum (966862 Activities)

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Leishmania donovani (89745 Activities)

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Trypanosoma cruzi (99888 Activities)

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Rattus norvegicus (775804 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive
• Poids moléculaire: 263.120 g/mol
• XLogP3: -5.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 263.032 Da
• Monoisotopic Mass: 263.032 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 283.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1