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

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

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

ChEBI ID	CHEBI:90529

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Matthias Ziehm

Supplier Information

Download	Molfile XML SDF

Formula

C19H20ClN3O4

Net Charge

Average Mass

389.833

Monoisotopic Mass

389.11423

InChI

InChI=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

InChIKey

JLIRVZVVCCIAKG-UHFFFAOYSA-N

SMILES

C1=CC2=C(C=C1NCCN3CCOCC3)C(=NO2)C4=CC(=C(C=C4O)O)Cl

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	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	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

Registry Number	Type	Source
15772863	Reaxys Registry Number	Reaxys

Citation	Type	Source
18197612	PubMed citation	Europe PMC

Last Modified

08 July 2016