CHEBI:71956 - retaspimycin hydrochloride

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ChEBI Name retaspimycin hydrochloride
ChEBI ID CHEBI:71956
Definition A hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Bijay
Supplier Information
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Formulae C31H45N3O8.HCl
C31H46ClN3O8
Net Charge 0
Average Mass 624.16500
Monoisotopic Mass 623.29734
InChI InChI=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
InChIKey OIRUWDYJGMHDHJ-AFXVCOSJSA-N
SMILES Cl.CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC=C
Roles Classification
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.
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ChEBI Ontology
Outgoing 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 Sources
17-Allylamino-17-demethoxygeldanamycin hydroquinone hydrochloride ChemIDplus
IPI 504 ChemIDplus
IPI-504 SUBMITTER
retaspimycin monohydrochloride ChEBI
Manual Xrefs Databases
D09376 KEGG DRUG
US2008255080 Patent
WO2005063714 Patent
WO2010135426 Patent
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Registry Numbers Types Sources
11329862 Reaxys Registry Number Reaxys
857402-63-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
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Last Modified
10 May 2016