JTE-607 dihydrochloride (CHEBI:167629)

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:167629 - JTE-607 dihydrochloride

ChEBI ID	CHEBI:167629
ChEBI Name	JTE-607 dihydrochloride
Stars
Definition	The dihydrochloride salt of JTE-607. It is a cytokine inhibitor which suppresses the production of proinflammatory cytokines such as interleukin (IL-1β), IL-6, IL-8, granulocyte macrophage colony stimulating factor (GM-CSF), and tumor necrosis factor (TNF-α). It acts as a pro-drug which is cleaved by carboxylesterase 1 (CES1) to its active free acid form, which then binds to cleavage and polyadenylation specificity factor 3 (CPSF3).
Last Modified	10 March 2021
Submitter	slaulederkind
Downloads	Molfile

Formula	C25H31Cl2N3O5.2HCl
Net Charge	0
Average Mass	597.367
Monoisotopic Mass	595.11743
SMILES	CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O.Cl.Cl
InChI	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
InChIKey	JUJAUEQJEWIWCQ-FJSYBICCSA-N

Roles Classification

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:

anti-inflammatory agent Any compound that has anti-inflammatory effects.

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.

cardioprotective agent Any protective agent that is able to prevent damage to the heart.

antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	JTE-607 dihydrochloride (CHEBI:167629) has part JTE-607(2+) (CHEBI:167632)
	JTE-607 dihydrochloride (CHEBI:167629) has role anti-inflammatory agent (CHEBI:67079)
	JTE-607 dihydrochloride (CHEBI:167629) has role antineoplastic agent (CHEBI:35610)
	JTE-607 dihydrochloride (CHEBI:167629) has role apoptosis inducer (CHEBI:68495)
	JTE-607 dihydrochloride (CHEBI:167629) has role cardioprotective agent (CHEBI:77307)
	JTE-607 dihydrochloride (CHEBI:167629) has role CPSF3 inhibitor (CHEBI:167633)
	JTE-607 dihydrochloride (CHEBI:167629) has role prodrug (CHEBI:50266)
	JTE-607 dihydrochloride (CHEBI:167629) is a hydrochloride (CHEBI:36807)

IUPAC Name
ethyl N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl}-L-phenylalaninate dihydrochloride

Synonyms	Source
N-[3,5-dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl]-L-phenylalanine ethyl ester dihydrochloride	ChEBI
ethyl (2S)-2-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamido}-3-phenylpropanoate dihydrochloride	IUPAC
(−)-ethyl-N-[3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-L-phenylalaninate dihydrochloride	ChEBI
JTE 607	ChemIDplus
JTE-607	ChemIDplus
JTE-607 .2HCl	ChEBI

Registry Numbers	Sources
CAS:188791-09-5	ChemIDplus

Citations