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CHEBI:228259 - AZ505

ChEBI IDCHEBI:228259
ChEBI NameAZ505
Stars
DefinitionA benzoxazine that is 2H-1,4-benzoxazin-3(4H)-one substituted by a hydroxy group at position 5 and a 2-{[2-(cyclohexyl{N-[2-(3,4-dichlorophenyl)ethyl]-β-alanyl}amino)ethyl]amino}ethyl group at position 8. It is a potent and selective inhibitor of SMYD2.
Last Modified1 December 2023
Submitterjonmuyskens
DownloadsMolfile
FormulaC29H38Cl2N4O4
Net Charge0
Average Mass577.553
Monoisotopic Mass576.22701
SMILESO=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
InChIKeyLIBVHXXKHSODII-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.1.1.354 ([histone H3]-lysine(4) N-trimethyltransferase) inhibitor  An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of [histone H3]-lysine4 N-trimethyltransferase (EC 2.1.1.354).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
AZ505 (CHEBI:228259) has role antineoplastic agent (CHEBI:35610)
AZ505 (CHEBI:228259) has role EC 2.1.1.354 ([histone H3]-lysine4 N-trimethyltransferase) inhibitor (CHEBI:228263)
AZ505 (CHEBI:228259) is a benzoxazine (CHEBI:46969)
AZ505 (CHEBI:228259) is a dichlorobenzene (CHEBI:23697)
AZ505 (CHEBI:228259) is a organic hydroxy compound (CHEBI:33822)
AZ505 (CHEBI:228259) is a secondary amino compound (CHEBI:50995)
AZ505 (CHEBI:228259) is a tertiary carboxamide (CHEBI:140326)
IUPAC Name 
N-cyclohexyl-N3-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-β-alaninamide
Synonyms  Source
N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamideSUBMITTER
AZ 505ChEBI
AZ-505ChEBI
Registry NumbersSources
CAS:1035227-43-0SUBMITTER
Citations