JTE 607 dihydrochloride - 10mM in DMSO , CAS No.188791-09-5

CAS: 188791-09-5 Cat. No.: J422310 Molecular Weight: 597.36 PubChem CID: 9938544

GRADE & PURITY 10mM in DMSO

Synonyms

2B68H6BWCX | (-)-ethyl-N-[3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-L-phenylalaninate dihydrochloride | JTE-607 .2HCl | SCHEMBL5961033 | N-[3,5-Dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl]-L-phenylalanine ethyl

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Shipped at room temperature. Store at -20°C.

Specifications

Synonyms

2B68H6BWCX | (-)-ethyl-N-[3, 5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-L-phenylalaninate dihydrochloride | JTE-607 .2HCl | SCHEMBL5961033 | N-[3, 5-Dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl]-L-phenylalanine ethyl

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Inhibits inflammatory cytokine production in human peripheral blood mononuclear cells (PBMC’s), e.g. IC 50 ’s = 11 nM (TNF-α), 5.9 nM (IL-1β), 8.8 nM (IL-6), 7.3 nM (IL-8), and 9.1 nM (IL-10).

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2O)Cl)OCCN3CCN(CC3)C)Cl.Cl.Cl
• IUPAC Name: ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate;dihydrochloride
• InChIKey: JUJAUEQJEWIWCQ-FJSYBICCSA-N
• INCHI: 1S/C25H31Cl2N3O5.2ClH/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30;;/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32);2*1H/t20-;;/m0../s1
• Isomeric SMILES: CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2O)Cl)OCCN3CCN(CC3)C)Cl.Cl.Cl
• PubChem CID: 9938544
• Molecular Weight: 597.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Hippuric acids and derivatives Alpha amino acid esters N-acyl-alpha amino acids and derivatives Salicylamides 3-halobenzoic acids and derivatives Amphetamines and derivatives Benzoyl derivatives Dichlorobenzenes Phenoxy compounds Phenol ethers P-chlorophenols O-chlorophenols Fatty acid esters Alkyl aryl ethers N-methylpiperazines Aryl chlorides Vinylogous acids Secondary carboxylic acid amides Trialkylamines Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid ester - Salicylamide - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Amphetamine or derivatives - Benzamide - Benzoic acid or derivatives - 2-halophenol - Phenoxy compound - 4-halophenol - 1,3-dichlorobenzene - 4-chlorophenol - Benzoyl - 2-chlorophenol - Phenol ether - Alkyl aryl ether - Fatty acid ester - Chlorobenzene - Phenol - N-methylpiperazine - N-alkylpiperazine - Halobenzene - Aryl chloride - 1,4-diazinane - Piperazine - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Aryl halide - Vinylogous acid - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Molecular Weight: 597.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 597.114 Da
• Monoisotopic Mass: 595.117 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 673.000
• 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: 3

XLogP3