PF-00489791 - Moligand™, ≥98% , Phosphodiesterase 5A inhibitor, CAS No.853003-48-2, Phosphodiesterase 5A inhibitor

CAS: 853003-48-2 Cat. No.: P612719 Molecular Weight: 476.55

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-(2-Ethoxyethyl)-5-(ethyl(methyl)amino)-7-((4-methylpyridin-2-yl)amino)-N-(methylsulfonyl)-1H-pyrazolo[4,3-d]pyrimidine-3-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PF-00489791 is a long-acting PDE5 inhibitor with hypotensive activity for the study of diabetic nephropathy.

Specifications

Synonyms

1-(2-Ethoxyethyl)-5-(ethyl(methyl)amino)-7-((4-methylpyridin-2-yl)amino)-N-(methylsulfonyl)-1H-pyrazolo[4, 3-d]pyrimidine-3-carboxamide

Specifications & Purity

Moligand™, ≥98%

Storage

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™

Action Type

INHIBITOR

Mechanism of action

Phosphodiesterase 5A inhibitor

Purity

≥98%

Product Properties

• ALogP: 1.6

Names and Identifiers

• Pubchem Sid: 528766589
• Canonical Smiles: CCOCCn1nc(c2c1c(Nc1nccc(c1)C)nc(n2)N(CC)C)C(=O)NS(=O)(=O)C
• IUPAC Name: 1-(2-ethoxyethyl)-5-(ethyl-methylamino)-7-[(4-methylpyridin-2-yl)amino]-N-methylsulfonylpyrazolo[5,4-e]pyrimidine-3-carboxamide
• InChIKey: ZUHZNKJIJDAJFD-UHFFFAOYSA-N
• INCHI: 1S/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24)
• Isomeric SMILES: CCN(C)C1=NC2=C(C(=N1)NC3=NC=CC(=C3)C)N(N=C2C(=O)NS(=O)(=O)C)CCOCC
• Molecular Weight: 476.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyrimidines
• Alternative Parents: Pyrimidinecarboxamides Pyrazole-5-carboxamides Dialkylarylamines Methylpyridines Aminopyrimidines and derivatives Aminopyridines and derivatives Imidolactams Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Dialkyl ethers Carboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrimidinecarboxamide - Pyrazolopyrimidine - Dialkylarylamine - Pyrazole-5-carboxamide - Aminopyridine - Aminopyrimidine - Methylpyridine - Pyridine - Imidolactam - Pyrimidine - Azole - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Pyrazole - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic oxide - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.
• 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)

PDE5A Tclin cGMP-specific 3',5'-cyclic phosphodiesterase (2 Activities)

Discover Target: PDE5A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 476.600 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 476.195 Da
• Monoisotopic Mass: 476.195 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 751.000
• 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