EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:90529 - 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol

Default Structure
ChEBI IDCHEBI:90529
ChEBI Name4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
Stars
DefinitionA member of the class of 1,2-benzoxazoles carrying 2,4-dihydroxy-4-chlorophenyl and (2-morpholin-4-ylethyl)amino substituents at positions 3 and 5 respectively.
Last Modified8 July 2016
Submittermziehm
DownloadsMolfile
FormulaC19H20ClN3O4
Net Charge0
Average Mass389.839
Monoisotopic Mass389.11423
SMILESOc1cc(O)c(-c2noc3ccc(NCCN4CCOCC4)cc23)cc1Cl
InChIInChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2
InChIKeyJLIRVZVVCCIAKG-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
Hsp90 inhibitor  An EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor that blocks the action of heat shock protein 90.
ChEBI Ontology
Outgoing Relation(s)
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol (CHEBI:90529) has role Hsp90 inhibitor (CHEBI:63962)
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol (CHEBI:90529) is a 1,2-benzoxazoles (CHEBI:51545)
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol (CHEBI:90529) is a aromatic amine (CHEBI:33860)
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol (CHEBI:90529) is a monochlorobenzenes (CHEBI:83403)
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol (CHEBI:90529) is a morpholines (CHEBI:38785)
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol (CHEBI:90529) is a resorcinols (CHEBI:33572)
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol (CHEBI:90529) is a secondary amino compound (CHEBI:50995)
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol (CHEBI:90529) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol
Manual XrefsDatabases
CXZPDBeChem
DB07601DrugBank
Registry NumbersSources
Reaxys:15772863Reaxys
Citations