EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:145417 - rigosertib

ChEBI IDCHEBI:145417
ChEBI Namerigosertib
Stars
DefinitionAn N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties.
Last Modified19 November 2019
SubmitterAdnan
DownloadsMolfile
FormulaC21H25NO8S
Net Charge0
Average Mass451.497
Monoisotopic Mass451.13009
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
InChIKeyOWBFCJROIKNMGD-BQYQJAHWSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
microtubule-destabilising agent  Any substance that interacts with tubulin to inhibit polymerisation of microtubules.
EC 2.7.11.21 (polo kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of any polo kinase (EC 2.7.11.21).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
rigosertib (CHEBI:145417) has role antineoplastic agent (CHEBI:35610)
rigosertib (CHEBI:145417) has role apoptosis inducer (CHEBI:68495)
rigosertib (CHEBI:145417) has role EC 2.7.11.21 (polo kinase) inhibitor (CHEBI:145425)
rigosertib (CHEBI:145417) has role microtubule-destabilising agent (CHEBI:61951)
rigosertib (CHEBI:145417) is a N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine (CHEBI:124939)
rigosertib (CHEBI:145417) is conjugate acid of rigosertib(1−) (CHEBI:145422)
Incoming Relation(s)
rigosertib(1−) (CHEBI:145422) is conjugate base of rigosertib (CHEBI:145417)
IUPAC Name 
N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine
INNs  Source
rigosertibWHO MedNet
rigosertibWHO MedNet
rigosertibumWHO MedNet
rigosertibWHO MedNet
Synonyms  Source
ON-01910DrugBank
ON 01910DrugBank
[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetic acidChEBI
(E)-ON 01910ChEBI
Manual XrefsDatabases
DB12146DrugBank
D10154KEGG DRUG
RigosertibWikipedia
6FSPDBeChem
LSM-44531LINCS
Registry NumbersSources
CAS:592542-59-1ChemIDplus
Citations