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CHEBI:133818 - HG-9-91-01

ChEBI IDCHEBI:133818
ChEBI NameHG-9-91-01
Stars
DefinitionA member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer.
Last Modified26 November 2016
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC32H37N7O3
Net Charge0
Average Mass567.694
Monoisotopic Mass567.29579
SMILESCOc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1
InChIInChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
InChIKeyUYUHRKLITDJEHB-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
salt-inducible kinase 2 inhibitor  Any protein kinase inhibitor that interferes with the action of salt-inducible kinase 2.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
HG-9-91-01 (CHEBI:133818) has role antineoplastic agent (CHEBI:35610)
HG-9-91-01 (CHEBI:133818) has role salt-inducible kinase 2 inhibitor (CHEBI:133891)
HG-9-91-01 (CHEBI:133818) is a N-alkylpiperazine (CHEBI:46845)
HG-9-91-01 (CHEBI:133818) is a N-arylpiperazine (CHEBI:46848)
HG-9-91-01 (CHEBI:133818) is a aminopyrimidine (CHEBI:38338)
HG-9-91-01 (CHEBI:133818) is a dimethoxybenzene (CHEBI:51681)
HG-9-91-01 (CHEBI:133818) is a phenylureas (CHEBI:134043)
HG-9-91-01 (CHEBI:133818) is a secondary amino compound (CHEBI:50995)
IUPAC Name 
N-(2,4-dimethoxyphenyl)-N'-(2,6-dimethylphenyl)-N-{6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}urea
Registry NumbersSources
Reaxys:24079892Reaxys
Citations