ML604086 - ≥99% , CAS No.850330-18-6

CAS: 850330-18-6 Cat. No.: M649934 Molecular Weight: 508.63 PubChem CID: 57564362

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ML604086 is a selective CCR8 inhibitor, inhibiting CCL1 binding to CCR8 on circulating T-cells. ML604086 inhibits CCL1 mediated chemotaxis and increases in intracellular Ca 2+ concentrations

In Vitro

ML604086 (0-100 µM) inhibits CCL1 mediated chemotaxis and increases in intracellular Ca 2+ concentrations of cell lines stably expressing cyno CCR8 with IC 50 s of 1.3 µM and 1.0 µM, respectively. ML604086 (10, 30 µM; 64 h) inhibits CCL1 binding to CCR8 on CD4 T-cells, and inhibits the serotonin receptor 5HT1a with the inhibition rate of 30%, 70% at 10, 30 µM respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

ML604086 (1.038 mg/kg; intravenous infusion) shows no effect on airway eosinophilia, pro-inflammatory cytokine production or airway resistance and compliance in Macaca fascicularis . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: 3.0-5.0 kg male and female adult Macaca fascicularis (primate model\nof asthma)Dosage: 1.038 mg/kg Administration: Intravenous infusion Result: Did not effected the Changes in airway resistance and compliance induced by allergen provocation and increasing concentrations of methacholine.

Form:Solid

IC50& Target:CCR8

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

ML604086 is a selective CCR8 inhibitor, inhibiting CCL1 binding to CCR8 on circulating T-cells. ML604086 inhibits CCL1 mediated chemotaxis and increases in intracellular Ca 2+ concentrations.

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.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1CN(CCC1NS(=O)(=O)C2=CC=C(C3=CC=CC=C32)NC(=O)C4=CC=CC=C4C)C(=O)C(C)N
• IUPAC Name: N-[4-[[(3R,4R)-1-[(2S)-2-aminopropanoyl]-3-methylpiperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
• InChIKey: FABRBEGQMXBELT-SELNLUPBSA-N
• INCHI: 1S/C27H32N4O4S/c1-17-8-4-5-9-20(17)26(32)29-24-12-13-25(22-11-7-6-10-21(22)24)36(34,35)30-23-14-15-31(16-18(23)2)27(33)19(3)28/h4-13,18-19,23,30H,14-16,28H2,1-3H3,(H,29,32)/t18-,19+,23-/m1/s1
• Isomeric SMILES: C[C@@H]1CN(CC[C@H]1NS(=O)(=O)C2=CC=C(C3=CC=CC=C32)NC(=O)C4=CC=CC=C4C)C(=O)[C@H](C)N
• PubChem CID: 57564362
• Molecular Weight: 508.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-naphthalene sulfonic acids and derivatives
• Alternative Parents: 1-naphthalene sulfonamides Alpha amino acid amides o-Toluamides N-acylpiperidines Benzamides Benzoyl derivatives Organosulfonamides Tertiary carboxylic acid amides Aminosulfonyl compounds Tertiary amines Secondary carboxylic acid amides Azacyclic compounds Monoalkylamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthalene sulfonamide - Naphthalene sulfonamide - 1-naphthalene sulfonic acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acyl-piperidine - Benzamide - O-toluamide - Toluamide - Benzoic acid or derivatives - Benzoyl - Toluene - Piperidine - Organosulfonic acid amide - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Tertiary carboxylic acid amide - Organosulfonic acid or derivatives - Sulfonyl - Amino acid or derivatives - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Amine - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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: DMSO : 120 mg/mL (235.93 mM; Need ultrasonic)