E6130 - ≥98% , CAS No.1427058-33-0

CAS: 1427058-33-0 Cat. No.: E651519 Molecular Weight: 556.06 PubChem CID: 71293692

GRADE & PURITY ≥98%

Synonyms

1427058-33-0 | CHC05833 | HY-107456 | SCHEMBL14760920 | E6130 | 2-[(3S,4R)-1-{[2-Chloro-6-(trifluoromethyl)phenyl]methyl}-3-{[1-(cyclohex-1-en-1-ylmethyl) piperidin-4-yl]carbamoyl}-4-methylpyrrolidin-3-yl]acetic acid | (3S,4R)-1-[[2-Chloro-6-(trifluoromet

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

E6130 is an orally active and highly selective CX3CR1 modulator, that may be effective for treatment of inflammatory bowel disease.

In Vitro

E6130 is an orally active and highly selective CX3CR1 modulator, inhibits the fractalkine-induced chemotaxis of human peripheral blood natural killer cells (IC 50 , 4.9 nM), and down-regulates CX3CR1 on the cell surface of CD56 + NK cells with an EC 50 value of 5.2 nM. E6130 also shows agonistic activity via CX3CR1 with respect to GTPγS binding (EC 50 = 133 nM) and β-arrestin recruitment (EC 50 = 2.4 μM) in CX3CR1-expressing CHO-K1 membrane but show no antagonistic activity. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

E6130 (10 or 30 mg/kg, p.o.) reduces several inflammatory bowel disease-related parameters in a murine CD4 + CD45RB high T-cell-transfer colitis model and a murine oxazolone-induced colitis model . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:CX3CR1

Specifications

Synonyms

1427058-33-0 | CHC05833 | HY-107456 | SCHEMBL14760920 | E6130 | 2-[(3S, 4R)-1-{[2-Chloro-6-(trifluoromethyl)phenyl]methyl}-3-{[1-(cyclohex-1-en-1-ylmethyl) piperidin-4-yl]carbamoyl}-4-methylpyrrolidin-3-yl]acetic acid | (3S, 4R)-1-[[2-Chloro-6-(trifluoromet

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

E6130 is an orally active and highly selective CX3CR1 modulator, that may be effective for treatment of inflammatory bowel disease.

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CN(CC1(CC(=O)O)C(=O)NC2CCN(CC2)CC3=CCCCC3)CC4=C(C=CC=C4Cl)C(F)(F)F
• IUPAC Name: 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
• InChIKey: JTJKDYLEMNXXER-UZTOHYMASA-N
• INCHI: 1S/C28H37ClF3N3O3/c1-19-15-35(17-22-23(28(30,31)32)8-5-9-24(22)29)18-27(19,14-25(36)37)26(38)33-21-10-12-34(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,33,38)(H,36,37)/t19-,27+/m0/s1
• Isomeric SMILES: C[C@H]1CN(C[C@@]1(CC(=O)O)C(=O)NC2CCN(CC2)CC3=CCCCC3)CC4=C(C=CC=C4Cl)C(F)(F)F
• Alternate CAS: 1427058-33-0
• PubChem CID: 71293692
• Molecular Weight: 556.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Pyrrolidinecarboxamides Phenylmethylamines Benzylamines Aralkylamines Chlorobenzenes Piperidines Aryl chlorides N-alkylpyrrolidines Fatty amides Trialkylamines Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenylmethylamine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-3-carboxamide - Benzylamine - Aralkylamine - Chlorobenzene - Halobenzene - Piperidine - Fatty acyl - N-alkylpyrrolidine - Fatty amide - Aryl halide - Aryl chloride - Pyrrolidine - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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)

CX3CR1 Tchem CX3C chemokine receptor 1 (2 Activities)

Discover Target: CX3CR1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 250 mg/mL (449.59 mM)
• Molecular Weight: 556.100 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 555.248 Da
• Monoisotopic Mass: 555.248 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 877.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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