BC-LI-0186 - ≥98%(HPLC) , CAS No.695207-56-8

CAS: 695207-56-8 Cat. No.: B286981 Peso molecular: 429.54

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-phenoxyethyl)benzenesulfonamide | AC8232 | MS-27621 | MFCD05259468 | BC-LI-0186 | 4-(4-isopropyl-2,3-dimethyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)-N-(2-phenoxyethyl)benzenesulfonamide | AKOS003397427 | S

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

4-(2, 3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-phenoxyethyl)benzenesulfonamide | AC8232 | MS-27621 | MFCD05259468 | BC-LI-0186 | 4-(4-isopropyl-2, 3-dimethyl-5-oxo-2, 5-dihydro-1H-pyrazol-1-yl)-N-(2-phenoxyethyl)benzenesulfonamide | AKOS003397427 | S

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent and high affinity leucyl-tRNA synthase (TRS)/Ras-related GTP-binding protein D (RagD) interaction inhibitor (IC50= 46.1 nM; Kd= 42.1 nM for binding to LRS). Inhibits mTOR complex 1 activity by blocking binding to LRS without affecting catalytic act

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

INHIBITOR

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=O)N(N1C)C2=CC=C(C=C2)S(=O)(=O)NCCOC3=CC=CC=C3)C(C)C
• IUPAC Name: 4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-phenoxyethyl)benzenesulfonamide
• InChIKey: SQYWMHPZMHDCHP-UHFFFAOYSA-N
• INCHI: 1S/C22H27N3O4S/c1-16(2)21-17(3)24(4)25(22(21)26)18-10-12-20(13-11-18)30(27,28)23-14-15-29-19-8-6-5-7-9-19/h5-13,16,23H,14-15H2,1-4H3
• Isómeros SMILES: CC1=C(C(=O)N(N1C)C2=CC=C(C=C2)S(=O)(=O)NCCOC3=CC=CC=C3)C(C)C
• Peso molecular: 429.54
• Reaxy-Rn: 32014075
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32014075&ln=

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 Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyrazolones Organosulfonamides Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Pyrazolinone - Organosulfonic acid amide - Benzenoid - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Lactam - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organosulfur 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

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 42.95, Max Conc. mM: 100
• Peso molecular: 429.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 429.172 Da
• Monoisotopic Mass: 429.172 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 30
• 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