INCB 3284 dimesylate - ≥98%(HPLC) , CAS No.887401-93-6

CAS: 887401-93-6 Cat. No.: I287551 Peso molecular: 712.76

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[2-[[(3R)-1-[trans-4-Hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-benzamide dimethanesulfonate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

N-[2-[[(3R)-1-[trans-4-Hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-benzamide dimethanesulfonate

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

INCB 3284 dimesylate is a potent, selective hCCR2 antagonist. Exhibits potent antagonism against monocyte chemoattractant molecule binding to hCCR2 and chemotaxis activity (IC50 values are 3.7 and 4.7 nM respectively). Also displays weak hERG activity; in

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

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: COC1=NC=C(C=C1)C2(CCC(CC2)N3CCC(C3)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)O.CS(=O)(=O)O.CS(=O)(=O)O
• IUPAC Name: N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;methanesulfonic acid
• InChIKey: PNPNUHKICDECDH-SEBNIYPMSA-N
• INCHI: 1S/C26H31F3N4O4.2CH4O3S/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29;2*1-5(2,3)4/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34);2*1H3,(H,2,3,4)/t20-,21?,25?;;/m1../s1
• Isómeros SMILES: COC1=NC=C(C=C1)C2(CCC(CC2)N3CC[C@H](C3)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)O.CS(=O)(=O)O.CS(=O)(=O)O
• Peso molecular: 712.76
• Reaxy-Rn: 14544691
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14544691&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Trifluoromethylbenzenes Benzoyl derivatives Alkyl aryl ethers Aralkylamines Cyclohexylamines Cyclohexanols Pyridines and derivatives N-alkylpyrrolidines Tertiary alcohols Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Cyclic alcohols and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Trifluoromethylbenzene - Alpha-amino acid or derivatives - Benzoyl - Alkyl aryl ether - Cyclohexanol - Cyclohexylamine - Aralkylamine - N-alkylpyrrolidine - Pyridine - Tertiary alcohol - Pyrrolidine - Cyclic alcohol - Heteroaromatic compound - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Azacycle - Organic nitrogen compound - Alcohol - Organohalogen compound - Organofluoride - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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:water, Max Conc. mg/mL: 71.28, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 71.28, Max Conc. mM: 100
• Peso molecular: 712.800 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 7
• Exact Mass: 712.206 Da
• Monoisotopic Mass: 712.206 Da
• Topological Polar Surface Area: 229.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 883.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 3

XLogP3