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

CAS: 63132-39-8 Cat. No.: O333101 Molecular Weight: 263.12 EC Number: 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

Overview

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

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

Specifications & Purity

Moligand™, ≥95%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥95%

Product Properties

• pKa: pKa: 1.46 (Predicted), pKa: 9.42 (Predicted)
• Ki Data: Hypoxanthine-guanine phosphoribosyltransferase: Ki= 126 μM (Trypanosoma brucei brucei)

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
• Molecular Weight: 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
    • 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 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

Associated Targets(Human)

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

Associated Targets(non-human)

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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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 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