CHEBI:173099 - XJB-5-131

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ChEBI Name XJB-5-131
ChEBI ID CHEBI:173099
Definition A peptidomimetic that is an inhibitor of ferroptosis and prevents the onset of motor decline in a mouse model for Huntington's disease.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C53H80N7O9
Net Charge 0
Average Mass 959.246
Monoisotopic Mass 958.60175
InChI InChI=1S/C53H80N7O9/c1-35(2)30-40(56-50(66)69-51(5,6)7)27-26-39(31-37-20-14-12-15-21-37)48(64)59-29-19-25-43(59)46(62)58-44(36(3)4)47(63)57-42(24-18-28-54-49(65)68-34-38-22-16-13-17-23-38)45(61)55-41-32-52(8,9)60(67)53(10,11)33-41/h12-17,20-23,26-27,35-36,39-44H,18-19,24-25,28-34H2,1-11H3,(H,54,65)(H,55,61)(H,56,66)(H,57,63)(H,58,62)/b27-26+/t39-,40-,42+,43+,44+/m1/s1
InChIKey VDQKIDYOPUMJGQ-VQPCLXHQSA-N
SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)\C=C\[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)NC1CC(C)(C)N([O])C(C)(C)C1
Roles Classification
Chemical Role(s): radical scavenger
A role played by a substance that can react readily with, and thereby eliminate, radicals.
Biological Role(s): ferroptosis inhibitor
Any substance that inhibits the process of ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms.
peptidomimetic
A small protein-like chain designed to mimic a peptide.
Application(s): radiation protective agent
Any compound that is able to protect normal cells from the damage caused by radiation therapy.
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ChEBI Ontology
Outgoing XJB-5-131 (CHEBI:173099) has role ferroptosis inhibitor (CHEBI:173084)
XJB-5-131 (CHEBI:173099) has role peptidomimetic (CHEBI:63175)
XJB-5-131 (CHEBI:173099) has role radiation protective agent (CHEBI:66987)
XJB-5-131 (CHEBI:173099) has role radical scavenger (CHEBI:48578)
XJB-5-131 (CHEBI:173099) is a tert-butyl ester (CHEBI:140402)
XJB-5-131 (CHEBI:173099) is a L-ornithine derivative (CHEBI:21368)
XJB-5-131 (CHEBI:173099) is a L-proline derivative (CHEBI:84186)
XJB-5-131 (CHEBI:173099) is a L-valine derivative (CHEBI:84129)
XJB-5-131 (CHEBI:173099) is a aminoxyls (CHEBI:39477)
XJB-5-131 (CHEBI:173099) is a benzyl ester (CHEBI:90628)
XJB-5-131 (CHEBI:173099) is a carbamate ester (CHEBI:23003)
XJB-5-131 (CHEBI:173099) is a olefinic compound (CHEBI:78840)
XJB-5-131 (CHEBI:173099) is a piperidines (CHEBI:26151)
XJB-5-131 (CHEBI:173099) is a secondary carboxamide (CHEBI:140325)
IUPAC Name
{4-[(1-{(2S,3E,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-7-methyloct-3-enoyl}-L-prolyl-L-valyl-N5-[(benzyloxy)carbonyl]-L-ornithyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl}oxidanyl
Synonyms Sources
(4-{[(2S)-2-{[(2S)-2-({[(2S)-1-{(2S,3E,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-7-methyloct-3-enoyl}pyrrolidin-2-yl]carbonyl}amino)-3-methylbutanoyl]amino}-5-{[(benzyloxy)carbonyl]amino}pentanoyl]amino}-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl IUPAC
XJB-5 131 ChEBI
XJB-5131 ChEBI
Manual Xrefs Databases
9868412 ChemSpider
XJB-5-131 Wikipedia
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Registry Number Type Source
866404-31-1 CAS Registry Number ChEBI
Citations Waiting for Citations Types Sources
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Last Modified
27 May 2021