CCR2 antagonist 4 hydrochloride - ≥99% , CAS No.1313730-14-1

CAS: 1313730-14-1 Cat. No.: T274845 Molecular Weight: 476.32 PubChem CID: 56972239

GRADE & PURITY ≥99%

Synonyms

N-[2-[[(3R)-1-[(4-Chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamidehydrochloride | Teijin compound 1 hydrochloride

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Product description：

CCR2 antagonist 4 hydrochloride (Teijin compound 1 hydrochloride) is a potent and specific CCR2 antagonist, with IC50s of 180 nM for CCR2b. CCR2 antagonist 4 hydrochloride potently inhibits MCP-1-induced chemotaxis with an IC50 of 24 nM .

Specifications

Synonyms

N-[2-[[(3R)-1-[(4-Chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamidehydrochloride | Teijin compound 1 hydrochloride

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Potent, selective CCR2 antagonist (K i = 180 nM). Inhibits cell chemotaxis induced by MCP-1 (EC 50 = 24 nM).

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

ANTAGONIST

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504771526
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771526
• Canonical Smiles: C1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=C(C=C3)Cl.Cl
• IUPAC Name: N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
• InChIKey: PGUQBBISBKGQDC-GMUIIQOCSA-N
• INCHI: 1S/C21H21ClF3N3O2.ClH/c22-17-6-4-14(5-7-17)12-28-9-8-18(13-28)27-19(29)11-26-20(30)15-2-1-3-16(10-15)21(23,24)25;/h1-7,10,18H,8-9,11-13H2,(H,26,30)(H,27,29);1H/t18-;/m1./s1
• Isomeric SMILES: C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=C(C=C3)Cl.Cl
• PubChem CID: 56972239
• Molecular Weight: 476.32

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Phenylmethylamines Benzoyl derivatives Benzylamines Aralkylamines Chlorobenzenes Aryl chlorides N-alkylpyrrolidines Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organochlorides Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• 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 - Benzylamine - Phenylmethylamine - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-alkylpyrrolidine - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organonitrogen compound - Organic nitrogen compound - Alkyl halide - Carbonyl group - Organic oxygen compound - Hydrochloride - Organic oxide - Hydrocarbon derivative - Alkyl fluoride - Amine - Organooxygen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in water to 10 mM and in DMSO to 100 mM
• Sensitivity: Moisture sensitive
• Molecular Weight: 476.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 475.104 Da
• Monoisotopic Mass: 475.104 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 597.000
• 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: 2

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