Denbufylline , CAS No.57076-71-8

CAS: 57076-71-8 Cat. No.: D341180 분자식: C₁₆H₂₄N₄O₃ 분자량: 320.4

Storage

Store at 2-8°C

Shipped In

Wet ice

개요

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.

Specifications

보관 조건

Store at 2-8°C

배송

Wet ice

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작업 유형

INHIBITOR

제품 특성

• Ki 데이터: phosphodiesterase IV : Ki= ~ 1 μM

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C
• 분자량: 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
    • 분류 Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO, and MeOH.
• 굴절률: n20D1.59 (Predicted)
• 끓는점(°C): 514.81° C at 760 mmHg (Predicted)
• 녹는점(°C): 98-100° C
• 분자량: 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