CAY10595 - ≥97% , CAS No.916047-16-0

CAS: 916047-16-0 Cat. No.: C344312 Molecular Weight: 451.23

GRADE & PURITY ≥97%

Synonyms

BDBM21579 | DTXSID80580279 | SCHEMBL2483463 | 5-chloro-1'-[5-chloro-2-fluorophenyl)methyl]-2,2',5'-trioxo-spiro[3H-indole-3,3'pyrrolidine]-1(2H)-acetic acid | 2-[5-chloro-1'-[(5-chloro-2-fluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CAY10595 is a mixture of isomers which acts as a potent CRTH2/DP|2|receptor antagonist (K|i = 10 nM). The biological effects of prostaglandin D2 (PGD2) are transduced by at least two 7-transmembrane G protein-coupled receptors, designated DP1 and CRTH2/DP2. In humans, CRTH2/DP2 is expressed on eosinophils, basophils and Th2 cells where it mediates the chemotactic activity of PGD2.

Specifications

Synonyms

BDBM21579 | DTXSID80580279 | SCHEMBL2483463 | 5-chloro-1'-[5-chloro-2-fluorophenyl)methyl]-2, 2', 5'-trioxo-spiro[3H-indole-3, 3'pyrrolidine]-1(2H)-acetic acid | 2-[5-chloro-1'-[(5-chloro-2-fluorophenyl)methyl]-2, 2', 5'-trioxospiro[indole-3, 3'-pyrrolidine]-1-

Specifications & Purity

≥97%

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

ANTAGONIST

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(=O)N(C(=O)C12C3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)O)CC4=C(C=CC(=C4)Cl)F
• IUPAC Name: 2-[5-chloro-1'-[(5-chloro-2-fluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
• InChIKey: IXKFWNVFUXXEFY-UHFFFAOYSA-N
• INCHI: 1S/C20H13Cl2FN2O5/c21-11-1-3-14(23)10(5-11)8-25-16(26)7-20(19(25)30)13-6-12(22)2-4-15(13)24(18(20)29)9-17(27)28/h1-6H,7-9H2,(H,27,28)
• Isomeric SMILES: C1C(=O)N(C(=O)C12C3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)O)CC4=C(C=CC(=C4)Cl)F
• Molecular Weight: 451.23
• Reaxy-Rn: 12774428
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12774428&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Indoles and derivatives Chlorobenzenes Fluorobenzenes Pyrrolidine-2-ones Aryl chlorides Aryl fluorides N-substituted carboxylic acid imides N-alkylpyrrolidines Tertiary carboxylic acid amides Dicarboximides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Indole or derivatives - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Benzenoid - Carboxylic acid imide - Tertiary carboxylic acid amide - Pyrrolidine - Dicarboximide - Carboxamide group - Lactam - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Organofluoride - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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)

PTGDR2 Tchem Prostaglandin D2 receptor 2 (3 Activities)

Discover Target: PTGDR2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMF: 30 mg/ml；DMSO: 30 mg/ml；DMSO:PBS (pH 7.2) (1:10): 0.5 mg/ml；Ethanol: 25 mg/ml
• Molecular Weight: 451.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 450.019 Da
• Monoisotopic Mass: 450.019 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 782.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1