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CHEBI:195558 - entrectinib

ChEBI IDCHEBI:195558
ChEBI Nameentrectinib
Stars
DefinitionA member of the class of indazoles that is 1H-indazole substituted by [4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzoyl]amino and 3,5-difluorobenzyl groups at positions 3 and 5, respectively. It is a potent inhibitor of TRKA, TRKB, TRKC, ROS1, and ALK (IC50 values of 0.1 to 1.7 nM), and used for the treatment of NTRK, ROS1 and ALK gene fusion-positive solid tumours.
Last Modified18 August 2023
SubmitterAdnan
DownloadsMolfile
FormulaC31H34F2N6O2
Net Charge0
Average Mass560.649
Monoisotopic Mass560.27113
SMILESCN1CCN(c2ccc(C(=O)Nc3nnc4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
InChIKeyHAYYBYPASCDWEQ-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
antibacterial agent  A substance (or active part thereof) that kills or slows the growth of bacteria.
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor  An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that interferes with the action of receptor protein-tyrosine kinase (EC 2.7.10.1).
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
entrectinib (CHEBI:195558) has role antibacterial agent (CHEBI:33282)
entrectinib (CHEBI:195558) has role antineoplastic agent (CHEBI:35610)
entrectinib (CHEBI:195558) has role apoptosis inducer (CHEBI:68495)
entrectinib (CHEBI:195558) has role EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor (CHEBI:62434)
entrectinib (CHEBI:195558) is a N-methylpiperazine (CHEBI:46920)
entrectinib (CHEBI:195558) is a benzamides (CHEBI:22702)
entrectinib (CHEBI:195558) is a difluorobenzene (CHEBI:38582)
entrectinib (CHEBI:195558) is a indazoles (CHEBI:38769)
entrectinib (CHEBI:195558) is a oxanes (CHEBI:46942)
entrectinib (CHEBI:195558) is a secondary amino compound (CHEBI:50995)
entrectinib (CHEBI:195558) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
N-[5-(3,5-difluorobenzyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide
INNs  Source
entrectinibumWHO MedNet
entrectinibWHO MedNet
entrectinibWHO MedNet
entrectinibWHO MedNet
Synonyms  Source
RG6268ChEBI
NMS-E628ChEBI
RXDX 101ChEBI
NMS-E 628ChEBI
RG-6268ChEBI
RG 6268ChEBI
Brand Name  Source
RozlytrekDrugBank
Manual XrefsDatabases
EntrectinibWikipedia
DB11986DrugBank
D10926KEGG DRUG
HMDB0304880HMDB
YMXPDBeChem
24808589ChemSpider
Registry NumbersSources
CAS:1108743-60-7ChEBI
Citations