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CHEBI:140592 - onalespib

ChEBI IDCHEBI:140592
ChEBI Nameonalespib
Stars
DefinitionA member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor.
Last Modified30 October 2019
Submitterybradford
DownloadsMolfile
FormulaC24H31N3O3
Net Charge0
Average Mass409.530
Monoisotopic Mass409.23654
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
InChIKeyIFRGXKKQHBVPCQ-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.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
onalespib (CHEBI:140592) has role antineoplastic agent (CHEBI:35610)
onalespib (CHEBI:140592) has role Hsp90 inhibitor (CHEBI:63962)
onalespib (CHEBI:140592) is a N-alkylpiperazine (CHEBI:46845)
onalespib (CHEBI:140592) is a benzamides (CHEBI:22702)
onalespib (CHEBI:140592) is a isoindoles (CHEBI:24897)
onalespib (CHEBI:140592) is a resorcinols (CHEBI:33572)
onalespib (CHEBI:140592) is a tertiary carboxamide (CHEBI:140326)
IUPAC Name 
(2,4-dihydroxy-5-isopropylphenyl){5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methanone
INNs  Source
onalespibumWHO MedNet
onalespibChemIDplus
onalespibWHO MedNet
onalespibWHO MedNet
Synonyms  Source
(2,4-dihydroxy-5-isopropylphenyl)-(5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl)methanoneSUBMITTER
AT-13387ChemIDplus
AT 13387ChemIDplus
AT13387ChEBI
Manual XrefsDatabases
D10719KEGG DRUG
XJXPDBeChem
DB06306DrugBank
Registry NumbersSources
Reaxys:18536397Reaxys
CAS:912999-49-6ChemIDplus
Citations