Denbufylline , CAS No.57076-71-8

CAS: 57076-71-8 Cat. No.: D341180 分子式: C₁₆H₂₄N₄O₃ 分子量: 320.4

Storage

Store at 2-8°C

Shipped In

Wet ice

概要

Denbufylline is a selective xanthine derivative that inhibits PDE IV and has bronchodilatory properties. Shown to exhibit negative inotropic effects by acting on verapamil-sensitive sites of Ca|2+|channels in guinea pig ventricle papillary muscle independently of its PDE inhibitory activity.

仕様

保管条件

Store at 2-8°C

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。

アクションタイプ

INHIBITOR

製品の性質

氣のデータ

phosphodiesterase IV : Ki= ~ 1 μM

名前と識別子

カノニカル・スマイル

CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C

IUPAC Name

1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione

InChIKey

HJPRDDKCXVCFOH-UHFFFAOYSA-N

INCHI

1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3

異性体SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C

分子量

320.4

Reaxy-Rn

1228614

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1228614&ln=

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: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Ketone - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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

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PDE4A Tclin Phosphodiesterase 4 (3344 Activities)

Discover Target: PDE4A

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO, and MeOH.
• 屈折率: n20D1.59 (Predicted)
• 沸点（°C）: 514.81° C at 760 mmHg (Predicted)
• 融点（°C）: 98-100° C
• 分子量: 320.390 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 320.185 Da
• Monoisotopic Mass: 320.185 Da
• Topological Polar Surface Area: 75.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 468.000
• 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