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CHEBI:41656 - CCT-018159

ChEBI IDCHEBI:41656
ChEBI NameCCT-018159
Stars
DefinitionA member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively.
Last Modified14 July 2016
DownloadsMolfile
FormulaC20H20N2O4
Net Charge0
Average Mass352.390
Monoisotopic Mass352.14231
SMILESCCc1cc(-c2nnc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIInChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
InChIKeyOWPMENVYXDJDOW-UHFFFAOYSA-N
Roles Classification
Biological Roles:
Hsp90 inhibitor  An EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor that blocks the action of heat shock protein 90.
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
CCT-018159 (CHEBI:41656) has role antineoplastic agent (CHEBI:35610)
CCT-018159 (CHEBI:41656) has role apoptosis inducer (CHEBI:68495)
CCT-018159 (CHEBI:41656) has role Hsp90 inhibitor (CHEBI:63962)
CCT-018159 (CHEBI:41656) is a benzodioxine (CHEBI:64096)
CCT-018159 (CHEBI:41656) is a pyrazoles (CHEBI:26410)
CCT-018159 (CHEBI:41656) is a resorcinols (CHEBI:33572)
IUPAC Name 
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
Synonyms  Source
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazol-5-yl]-6-ethylbenzene-1,3-diolChEBI
CCT018159ChEBI
CCT 018159ChEBI
Manual XrefsDatabases
CT5PDBeChem
DB07594DrugBank
Registry NumbersSources
Reaxys:25310995Reaxys
CAS:171009-07-7ChemIDplus
Citations