Teijin-lead_cmp_5 - Moligand™ , Antagonist of CCR2, CAS No.T614371, Antagonist of CCR2

CAS: T614371 Cat. No.: T614371 PubChem CID: 44353447

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of CCR2

Names and Identifiers

Canonical Smiles

O=C(N[C@@H]1CCN(C1)Cc1ccc(cc1C)C)CNC(=O)c1cccc(c1)C(F)(F)F

IUPAC Name

N-[(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-2-{[3-(trifluoromethyl)phenyl]formamido}acetamide

InChIKey

MRRGKBBDXLJMCV-HXUWFJFHSA-N

INCHI

1S/C23H26F3N3O2/c1-15-6-7-18(16(2)10-15)13-29-9-8-20(14-29)28-21(30)12-27-22(31)17-4-3-5-19(11-17)23(24,25)26/h3-7,10-11,20H,8-9,12-14H2,1-2H3,(H,27,31)(H,28,30)/t20-/m1/s1

Isomeric SMILES

CC1=CC(=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F)C

PubChem CID

44353447

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 m-Xylenes Benzoyl derivatives Benzylamines Phenylmethylamines Aralkylamines N-alkylpyrrolidines Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Trifluoromethylbenzene - Alpha-amino acid or derivatives - M-xylene - Xylene - Phenylmethylamine - Benzylamine - Benzoyl - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - 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

Associated Targets(Human)

CCR2 Tchem C-C chemokine receptor type 2 (6 Activities)

Discover Target: CCR2

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

CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)

Discover Target: CCR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCR2 Tchem C-C chemokine receptor type 2 (5628 Activities)

Discover Target: CCR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Frequently Asked Questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is T614371. InChIKey MRRGKBBDXLJMCV-HXUWFJFHSA-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.