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 分子式: C₁₈H₂₃ClN₅O₇PS 分子量: 519.90 PubChem CID: 9604653

グレード＆純度 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

概要

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

仕様

同義語

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

仕様と純度

Moligand™, ≥99%

生化学的・生理学的メカニズム

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.

保管条件

Store at 2-8°C,Desiccated

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

DNA polymerase/reverse transcriptase inhibitor

純度

≥99%

名前と識別子

パブケム・シド

528766791

カノニカル・スマイル

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

異性体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

分子量

519.90

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: H2O : 100 mg/mL (192.34 mM; Need ultrasonic)
• 感度: Moisture sensitive
• 分子量: 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

XLogP3