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CHEBI:71956 - retaspimycin hydrochloride

ChEBI IDCHEBI:71956
ChEBI Nameretaspimycin hydrochloride
Stars
DefinitionA hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment.
Last Modified10 May 2016
SubmitterBijay
DownloadsMolfile
FormulaC31H45N3O8.HCl
Net Charge0
Average Mass624.175
Monoisotopic Mass623.29734
SMILESC=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2.Cl
InChIInChI=1S/C31H45N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1
InChIKeyOIRUWDYJGMHDHJ-AFXVCOSJSA-N
Roles Classification
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)
retaspimycin hydrochloride (CHEBI:71956) has part retaspimycin(1+) (CHEBI:71974)
retaspimycin hydrochloride (CHEBI:71956) has role antineoplastic agent (CHEBI:35610)
retaspimycin hydrochloride (CHEBI:71956) has role Hsp90 inhibitor (CHEBI:63962)
retaspimycin hydrochloride (CHEBI:71956) is a hydrochloride (CHEBI:36807)
IUPAC Name 
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate hydrochloride
Synonyms  Source
IPI-504SUBMITTER
retaspimycin monohydrochlorideChEBI
17-Allylamino-17-demethoxygeldanamycin hydroquinone hydrochlorideChemIDplus
IPI 504ChemIDplus
Manual XrefsDatabases
D09376KEGG DRUG
WO2010135426Patent
US2008255080Patent
WO2005063714Patent
Registry NumbersSources
Reaxys:11329862Reaxys
CAS:857402-63-2ChemIDplus
Citations