(Rac)-Tavapadon - ≥99% , CAS No.1643462-64-9

CAS: 1643462-64-9 Cat. No.: T651255 Molecular Weight: 391.34 PubChem CID: 86764100

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

(Rac)-Tavapadon ((Rac)-PF-06649751) is a potent and selective noncatechol dopamine D1 receptor agonist. (Rac)-Tavapadon displays potent full agonism in the GS activation assay as well as partial agonism in the β-arrestin2 recruitment assay (GS-cAMP, EC 50 =0.8 nM; β-arrestin2, EC 50 =68 nM). (Rac)-Tavapadon has antiparkinsonian activity

In Vitro

(Rac)-Tavapadon ((Rac)-PF-06649751; compound 32) has E MAX s of 118% and 30% in the GS activation assay and the β-arrestin2 recruitment assay. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:D 1 Receptor

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

(Rac)-Tavapadon ((Rac)-PF-06649751) is a potent and selective noncatechol dopamine D1 receptor agonist. (Rac)-Tavapadon displays potent full agonism in the GS activation assay as well as partial agonism in the β-arrestin2 recruitment assay (GS-cAMP, EC 50

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.

Action Type

AGONIST

Purity

≥99%

Product Properties

• ALogP: 3.3

Names and Identifiers

• Canonical Smiles: O=C1NC(C(C)=C(C2=CC=C(OC3=NC=CC=C3C(F)(F)F)C=C2C)N1C)=O
• IUPAC Name: 1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyrimidine-2,4-dione
• InChIKey: AKQXQLUNFKDZBN-UHFFFAOYSA-N
• INCHI: 1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)
• Isomeric SMILES: CC1=C(C=CC(=C1)OC2=C(C=CC=N2)C(F)(F)F)C3=C(C(=O)NC(=O)N3C)C
• PubChem CID: 86764100
• Molecular Weight: 391.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Toluenes Pyrimidones Pyridines and derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Diaryl ether - Phenoxy compound - Phenol ether - Pyrimidone - Toluene - Monocyclic benzene moiety - Hydropyrimidine - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Ether - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Alkyl halide - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 41.67 mg/mL (106.48 mM; Need ultrasonic)
• Molecular Weight: 391.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 391.114 Da
• Monoisotopic Mass: 391.114 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 665.000
• 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