Pradefovir mesylate - Moligand™, ≥99% , DNA polymerase/reverse transcriptase inhibitor, CAS No.625095-61-6, DNA polymerase/reverse transcriptase inhibitor

CAS: 625095-61-6 Cat. No.: P651206 Peso molecular: 519.90 PubChem CID: 9604653

GRADE & PURITY Moligand™, ≥99%

Synonyms

Pradefovir Mesylate | mb6866 | Pradefovir mesylate (Remofovir mesylate) | ICN-2001-3 | Pradefovir mesilate | PRADEFOVIR MESILATE [WHO-DD] | UNII-0D5204ZSIX | MB-06866 | 625095-61-6 | Q27095685 | DTXSID00211558 | 9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Descripción general

Pradefovir mesylate is a good substrate for liver CYP3A4. Pradefovir is converted to 9-(2-phosphonylmethoxyethyl)adenine (PMEA) in human liver microsomes with a K m of 60 μM.

In Vitro

Pradefovir is a cyclodiester prodrug of PMEA. It is one of the HepDirect prodrugs, which are designed to be efficiently and specifically activated through an oxidative reaction catalyzed by CYP3A4, which is located mainly in the liver. Pradefovir is converted to PMEA in human liver microsomes with a K m of 60 μM, a maximum rate of metabolism of 228 pmol/min/mg protein, and an intrinsic clearance of about 359 L/min. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Daily oral dosing of Pradefovir (300 mg/kg) to rats for 8 days does not affect body weight; liver weight; liver weight-body weight ratio; liver microsomal protein content; total CYP content; enzyme activities for CYP1A, CYP2B, and CYP3A; and apoprotein contents for CYP1A1, CYP2B1/2, CYP3A1/2, and CYP4A1/3, indicating that Pradefovir is not a CYP inducer in rats . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:CYP3

Specifications

Sinónimos

Pradefovir Mesylate | mb6866 | Pradefovir mesylate (Remofovir mesylate) | ICN-2001-3 | Pradefovir mesilate | PRADEFOVIR MESILATE [WHO-DD] | UNII-0D5204ZSIX | MB-06866 | 625095-61-6 | Q27095685 | DTXSID00211558 | 9-[2-[[(2R, 4S)-4-(3-chlorophenyl)-2-oxo-1, 3

Especificaciones y pureza

Moligand™, ≥99%

Mecanismos bioquímicos y fisiológicos

Pradefovir mesylate is a good substrate for liver CYP3A4. Pradefovir is converted to 9-(2-phosphonylmethoxyethyl)adenine (PMEA) in human liver microsomes with a K m of 60 μM.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

DNA polymerase/reverse transcriptase inhibitor

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)O.C1CO[P@@](=O)(O[C@@H]1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C(N=CN=C43)N
• IUPAC Name: 9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine;methanesulfonic acid
• InChIKey: JXQUAHHUSMJUFV-HZPZRMRQSA-N
• INCHI: 1S/C17H19ClN5O4P.CH4O3S/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23;1-5(2,3)4/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21);1H3,(H,2,3,4)/t14-,28+;/m0./s1
• Isómeros SMILES: CS(=O)(=O)O.C1CO[P@@](=O)(O[C@@H]1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C(N=CN=C43)N
• PubChem CID: 9604653
• Peso molecular: 519.90

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: Aminopyrimidines and derivatives Chlorobenzenes Dialkyl alkylphosphonates Aryl chlorides Phosphonic acid esters Imidolactams N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Oxacyclic compounds Organic oxides Primary amines Hydrocarbon derivatives Organochlorides Organooxygen compounds Organophosphorus compounds Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: 6-aminopurine - Halobenzene - Phosphonic acid diester - Chlorobenzene - Dialkyl alkylphosphonate - Aminopyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Imidolactam - Benzenoid - Pyrimidine - Aryl halide - Phosphonic acid ester - Aryl chloride - Heteroaromatic compound - Imidazole - Azole - Organophosphonic acid derivative - Oxacycle - Azacycle - Organohalogen compound - Organooxygen compound - Organophosphorus compound - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

Propiedades químicas y físicas

• Solubilidad: H2O : 100 mg/mL (192.34 mM; Need ultrasonic)
• Sensibilidad: Moisture sensitive
• Peso molecular: 519.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 519.074 Da
• Monoisotopic Mass: 519.074 Da
• Topological Polar Surface Area: 177.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 668.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

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