CRTh2 antagonist 1 , CAS No.1379445-54-1

CAS: 1379445-54-1 Cat. No.: C1239614 PubChem CID: 67607161

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NN1CC2=CC=CC=C2S(=O)(=O)N3CCOCC3)C4=CC=CC=C4)CC(=O)O
• IUPAC Name: 2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
• InChIKey: NAFLVUYNUAWSOI-UHFFFAOYSA-N
• INCHI: 1S/C23H25N3O5S/c1-17-20(15-22(27)28)23(18-7-3-2-4-8-18)24-26(17)16-19-9-5-6-10-21(19)32(29,30)25-11-13-31-14-12-25/h2-10H,11-16H2,1H3,(H,27,28)
• Isómeros SMILES: CC1=C(C(=NN1CC2=CC=CC=C2S(=O)(=O)N3CCOCC3)C4=CC=CC=C4)CC(=O)O
• PubChem CID: 67607161

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Morpholines Sulfonyls Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenesulfonamide - Benzenesulfonyl group - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 455.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 455.151 Da
• Monoisotopic Mass: 455.151 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 730.000
• 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