CCR2 antagonist 1 - ≥98% , CAS No.1683534-96-4

CAS: 1683534-96-4 Cat. No.: C650686 Formule: C₂₈H₃₂BrF₃N₂O Poids moléculaire: 549.47 PubChem CID: 73334813

QUALITÉ & PURETÉ ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

CCR2 antagonist 1 is a high-affinity and long-residence-time CCR2 antagonist, with a K i of 2.4 nM.

In Vitro

The combination of SAR and SKR in the hit-to-lead process results in the discovery of a new higheaffinity and longeresidenceetime CCR2 antagonist (CCR2 antagonist 1 (compound 15a), K i =2.4 nM; RT=714 min). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:CCR2 2.4 nM (Ki)

Spécifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

CCR2 antagonist 1 is a high-affinity and long-residence-time CCR2 antagonist, with a K i of 2.4 nM.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

ANTAGONIST

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC(C)C1(CCC(C1)NC2CCC3=C2C=CC(=C3)Br)C(=O)N4CCC5=C(C4)C=C(C=C5)C(F)(F)F

IUPAC Name

[(1S,3R)-3-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

InChIKey

QYDUEIJZRKTNKN-HYZYYIOASA-N

INCHI

1S/C28H32BrF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25-,27+/m1/s1

Isomères SMILES

CC(C)[C@@]1(CC[C@H](C1)N[C@@H]2CCC3=C2C=CC(=C3)Br)C(=O)N4CCC5=C(C4)C=C(C=C5)C(F)(F)F

PubChem CID

73334813

Poids moléculaire

549.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Tetrahydroisoquinolines Indanes Aralkylamines Aryl bromides Tertiary carboxylic acid amides Dialkylamines Azacyclic compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Gamma amino acid or derivatives - Tetrahydroisoquinoline - Indane - Aralkylamine - Aryl bromide - Aryl halide - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Alkyl fluoride - Organofluoride - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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

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Discover Target: CCR2

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 125 mg/mL (227.49 mM; Need ultrasonic)