Ex 26 - ≥98% , CAS No.1233332-37-0

CAS: 1233332-37-0 Cat. No.: E286856 Formula: C₂₈H₂₈ClFN₂O₃ Molecular Weight: 494.98 EC Number: 110-742-8

GRADE & PURITY ≥98%

Synonyms

1-(5'-((1-(4-Chloro-3-methylphenyl)ethyl)amino)-2'-fluoro-3,5-dimethyl-[1,1'-biphenyl]-4-ylcarboxamido)cyClopropanecarboxylic acid | DTXSID001101859 | Ex 26 | 1233332-37-0 | SCHEMBL2795295 | Ex26 | 1-[[4-[5-[1-(4-chloro-3-methylphenyl)ethylamino]-2-fluoro

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1-(5'-((1-(4-Chloro-3-methylphenyl)ethyl)amino)-2'-fluoro-3,5-dimethyl-[1,1'-biphenyl]-4-ylcarboxamido)cyClopropanecarboxylic acid | DTXSID001101859 | Ex 26 | 1233332-37-0 | SCHEMBL2795295 | Ex26 | 1-[[4-[5-[1-(4-chloro-3-methylphenyl)ethylamino]-2-fluoro

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent and selective S1P1receptor antagonist (IC50= 0.93 nM). Exhibits > 3,000-fold selectivity for S1P1over S1P2, S1P3, S1P4and S1P5. Induces lymphocyte sequestration in peripheral lymph nodes and upregulates S1P1receptor expression. Reduces disease seve

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1=CC(=CC(=C1C(=O)NC2(CC2)C(=O)O)C)C3=C(C=CC(=C3)NC(C)C4=CC(=C(C=C4)Cl)C)F

IUPAC Name

1-[[4-[5-[1-(4-chloro-3-methylphenyl)ethylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid

InChIKey

YVHNBORUVLWCKF-UHFFFAOYSA-N

INCHI

1S/C28H28ClFN2O3/c1-15-11-19(5-7-23(15)29)18(4)31-21-6-8-24(30)22(14-21)20-12-16(2)25(17(3)13-20)26(33)32-28(9-10-28)27(34)35/h5-8,11-14,18,31H,9-10H2,1-4H3,(H,32,33)(H,34,35)

Isomeric SMILES

CC1=CC(=CC(=C1C(=O)NC2(CC2)C(=O)O)C)C3=C(C=CC(=C3)NC(C)C4=CC(=C(C=C4)Cl)C)F

Molecular Weight

494.98

Reaxy-Rn

20387027

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20387027&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids Biphenyls and derivatives m-Xylenes Benzoyl derivatives Aniline and substituted anilines Phenylalkylamines Toluenes Fluorobenzenes Chlorobenzenes Secondary alkylarylamines Aryl chlorides Aryl fluorides Cyclopropanecarboxylic acids Amino acids Secondary carboxylic acid amides Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Biphenyl - Alpha-amino acid or derivatives - Benzoyl - M-xylene - Xylene - Phenylalkylamine - Aniline or substituted anilines - Chlorobenzene - Fluorobenzene - Halobenzene - Aralkylamine - Secondary aliphatic/aromatic amine - Toluene - Aryl fluoride - Aryl chloride - Aryl halide - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Secondary amine - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 49.5, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 49.5, Max Conc. mM: 100
• Molecular Weight: 495.000 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 494.177 Da
• Monoisotopic Mass: 494.177 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 765.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1233332-37-0, the molecular formula is C??H??ClFN?O?, and the molecular weight is 494.98 g/mol. InChIKey YVHNBORUVLWCKF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.