Ferroptosis-centered Drug Response Information
General Information of the Drug (ID: ferrodrug0379)
| Name |
XJB-5-131
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| Synonyms |
866404-31-1; CHEBI:173099; DTXSID401030557; XJB-5131; XJB-5 131; AKOS040758407; [4-[[1-[(2S,5S)-2-Benzyl-5-(tert-butyloxycarbonylamino)-7-methyl-3-octenoyl]-L-Pro-L-Val-N5-Cbz-L-Orn-]amino]-2,2,6,6-tetramethyl-1-piperidinyloxy]radical; (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; {4-[(1-{(2S,3E,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-7-methyloct-3-enoyl}-L-prolyl-L-valyl-N(5)-[(benzyloxy)carbonyl]-L-ornithyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl}oxidanyl
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| Structure |
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3D MOL
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| Formula |
C53H80N7O9
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| Canonical SMILES |
CC(C)CC(C=CC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)NC(CCCNC(=O)OCC3=CC=CC=C3)C(=O)NC4CC(N(C(C4)(C)C)[O])(C)C)NC(=O)OC(C)(C)C
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| 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
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| InChIKey |
VDQKIDYOPUMJGQ-VQPCLXHQSA-N
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| PubChem CID | |||||
Full List of Ferroptosis Target Related to This Drug
Unspecific Target
| In total 1 item(s) under this Target | ||||
| Experiment 1 Reporting the Ferroptosis-centered Drug Act on This Target | [1] | |||
| Responsed Disease | Pancreatic cancer | ICD-11: 2C10 | ||
| Pathway Response | Fatty acid metabolism | hsa01212 | ||
| Ferroptosis | hsa04216 | |||
| Cell Process | Cell ferroptosis | |||
| In Vitro Model | BJeLR (Human foreskin fibroblasts) | |||
| PANC-1 cells | Pancreatic ductal adenocarcinoma | Homo sapiens | CVCL_0480 | |
| Response regulation | This study reveals the protective effects of XJB-5-131 and JP4-039 in pancreatic ductal adenocarcinoma BJeLR cells against erastin-induced and RSL3-induced ferroptosis. | |||