PGD2-IN-1 - Moligand™,≥98% , CAS No.885066-67-1

CAS: 885066-67-1 Cat. No.: P651938 Molecular Weight: 460.35 PubChem CID: 11669780

GRADE & PURITY Moligand™, ≥98%

Synonyms

BENZENEACETIC ACID, 3-(6-((2-(2,4-DICHLOROPHENYL)ETHYL)AMINO)-2-METHOXY-4-PYRIMIDINYL)-.ALPHA.,.ALPHA.-DIMETHYL- | FJKKCRCBBAXLQZ-UHFFFAOYSA-N | HY-101430 | A903614 | 2-(3-(6-((2-(2,4-Dichlorophenyl)ethyl)amino)-2-methoxypyrimidin-4-yl)phenyl)-2-methylpro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PGD2-IN-1 is an antagonist of DP extracted from patent WO 2006044732 A2, example 15 (d); has an IC 50 of 0.3 nM.

In Vitro

Prostaglandin D2 (PGD2) is a major inflammatory mediator implicated in asthma and allergic rhinitis. It is largely produced as the major cyclooxygenase metabolite upon allergen-provoked degranulation from mast cells. Blockage of PGD2 using DP antagonists has been shown to be effective at alleviating the symptoms of allergic rhinitis in multiple species and more specifically has been shown to inhibit the antigen-induced nasal congestion. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 0.3 nM

Specifications

Synonyms

BENZENEACETIC ACID, 3-(6-((2-(2, 4-DICHLOROPHENYL)ETHYL)AMINO)-2-METHOXY-4-PYRIMIDINYL)-.ALPHA., .ALPHA.-DIMETHYL- | FJKKCRCBBAXLQZ-UHFFFAOYSA-N | HY-101430 | A903614 | 2-(3-(6-((2-(2, 4-Dichlorophenyl)ethyl)amino)-2-methoxypyrimidin-4-yl)phenyl)-2-methylpro

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

PGD2-IN-1 is an antagonist of DP extracted from patent WO 2006044732 A2, example 15 (d); has an IC 50 of 0.3 nM.

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

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC=CC(=C1)C2=CC(=NC(=N2)OC)NCCC3=C(C=C(C=C3)Cl)Cl)C(=O)O
• IUPAC Name: 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid
• InChIKey: FJKKCRCBBAXLQZ-UHFFFAOYSA-N
• INCHI: 1S/C23H23Cl2N3O3/c1-23(2,21(29)30)16-6-4-5-15(11-16)19-13-20(28-22(27-19)31-3)26-10-9-14-7-8-17(24)12-18(14)25/h4-8,11-13H,9-10H2,1-3H3,(H,29,30)(H,26,27,28)
• Isomeric SMILES: CC(C)(C1=CC=CC(=C1)C2=CC(=NC(=N2)OC)NCCC3=C(C=C(C=C3)Cl)Cl)C(=O)O
• Alternate CAS: 885066-67-1
• PubChem CID: 11669780
• Molecular Weight: 460.35

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: Phenylpropanes Dichlorobenzenes Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Phenylpropane - 1,3-dichlorobenzene - Alkyl aryl ether - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organic oxide - Organohalogen compound - 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

Associated Targets(Human)

PTGDR Tclin Prostaglandin D2 receptor (1 Activities)

Discover Target: PTGDR

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 25 mg/mL (54.31 mM)
• Sensitivity: Light sensitive
• Molecular Weight: 460.300 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 459.112 Da
• Monoisotopic Mass: 459.112 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 594.000
• 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