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CHEBI:167630 - JTE-607 free base

ChEBI IDCHEBI:167630
ChEBI NameJTE-607 free base
Stars
DefinitionA secondary carboxamide resulting from the formal condensation of the carboxy group of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid with the amino group of ethyl L-phenylalaninate. It inhibits cytokine production in human peripheral blood mononuclear cells (PBMC's) without causing immunosuppression.
Last Modified10 March 2021
SubmitterAdnan
DownloadsMolfile
FormulaC25H31Cl2N3O5
Net Charge0
Average Mass524.445
Monoisotopic Mass523.16408
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O
InChIInChI=1S/C25H31Cl2N3O5/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)/t20-/m0/s1
InChIKeyIPSSXIMJJXSJQB-FQEVSTJZSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
CPSF3 inhibitor  Any inhibitor which inhibits the activity of cleavage and polyadenylation specificity factor subunit 3 protein (CPSF3).
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
prodrug  A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
JTE-607 free base (CHEBI:167630) has role anti-inflammatory agent (CHEBI:67079)
JTE-607 free base (CHEBI:167630) has role antineoplastic agent (CHEBI:35610)
JTE-607 free base (CHEBI:167630) has role apoptosis inducer (CHEBI:68495)
JTE-607 free base (CHEBI:167630) has role CPSF3 inhibitor (CHEBI:167633)
JTE-607 free base (CHEBI:167630) has role prodrug (CHEBI:50266)
JTE-607 free base (CHEBI:167630) is a N-methylpiperazine (CHEBI:46920)
JTE-607 free base (CHEBI:167630) is a L-phenylalanine derivative (CHEBI:84144)
JTE-607 free base (CHEBI:167630) is a aromatic ether (CHEBI:35618)
JTE-607 free base (CHEBI:167630) is a benzamides (CHEBI:22702)
JTE-607 free base (CHEBI:167630) is a dichlorobenzene (CHEBI:23697)
JTE-607 free base (CHEBI:167630) is a ethyl ester (CHEBI:23990)
JTE-607 free base (CHEBI:167630) is a phenols (CHEBI:33853)
JTE-607 free base (CHEBI:167630) is a secondary carboxamide (CHEBI:140325)
JTE-607 free base (CHEBI:167630) is conjugate base of JTE-607(2+) (CHEBI:167632)
JTE-607 free base (CHEBI:167630) is tautomer of JTE-607 zwitterion (CHEBI:167631)
Incoming Relation(s)
JTE-607(2+) (CHEBI:167632) is conjugate acid of JTE-607 free base (CHEBI:167630)
JTE-607 zwitterion (CHEBI:167631) is tautomer of JTE-607 free base (CHEBI:167630)
IUPAC Name 
ethyl N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl}-L-phenylalaninate
Synonyms  Source
JTE-607 (free base)ChEBI
ethyl (2S)-2-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamido}-3-phenylpropanoateIUPAC
N-[3,5-dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl]-L-phenylalanine ethyl esterChEBI
Manual XrefsDatabases
8114170ChemSpider
Registry NumbersSources
CAS:188791-71-1ChemIDplus
Citations