CHEBI:140592 - onalespib

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ChEBI Name onalespib
ChEBI ID CHEBI:140592
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Yvonne Bradford
Supplier Information
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Formula C24H31N3O3
Net Charge 0
Average Mass 409.522
Monoisotopic Mass 409.23654
InChI InChI=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
InChIKey IFRGXKKQHBVPCQ-UHFFFAOYSA-N
SMILES C(=O)(C1=CC(=C(C=C1O)O)C(C)C)N2CC3=C(C2)C=CC(=C3)CN4CCN(CC4)C
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.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
onalespib WHO MedNet
onalespib ChemIDplus
onalespib WHO MedNet
onalespibum WHO MedNet
Synonyms Sources
(2,4-dihydroxy-5-isopropylphenyl)-(5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl)methanone SUBMITTER
AT 13387 ChemIDplus
AT-13387 ChemIDplus
AT13387 ChEBI
Manual Xrefs Databases
D10719 KEGG DRUG
DB06306 DrugBank
XJX PDBeChem
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Registry Numbers Types Sources
18536397 Reaxys Registry Number Reaxys
912999-49-6 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
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Last Modified
30 October 2019