Detailed information for compound 1572475

Basic information

Technical information
  • TDR Targets ID: 1572475
  • Name: 2-[[2-[(3-chloro-4-cyanophenyl)amino]-2-oxoet hyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)ace tamide
  • MW: 412.891 | Formula: C17H21ClN4O4S
  • H donors: 2 H acceptors: 5 LogP: 0.8 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CC(=O)NC1CCS(=O)(=O)C1)CC(=O)Nc1ccc(c(c1)Cl)C#N
  • InChi: 1S/C17H21ClN4O4S/c1-2-22(10-17(24)21-14-5-6-27(25,26)11-14)9-16(23)20-13-4-3-12(8-19)15(18)7-13/h3-4,7,14H,2,5-6,9-11H2,1H3,(H,20,23)(H,21,24)
  • InChiKey: UDBQRKSXRXNOIF-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[2-[(3-chloro-4-cyano-phenyl)amino]-2-oxo-ethyl]-ethyl-amino]-N-(1,1-dioxothiolan-3-yl)acetamide
  • 2-[[2-[(3-chloro-4-cyanophenyl)amino]-2-oxoethyl]-ethylamino]-N-(1,1-dioxo-3-thiolanyl)acetamide
  • 2-[[2-[(3-chloro-4-cyano-phenyl)amino]-2-keto-ethyl]-ethyl-amino]-N-(1,1-diketothiolan-3-yl)acetamide
  • 2-[[2-[(3-chloro-4-cyano-phenyl)amino]-2-oxo-ethyl]-ethyl-amino]-N-(1,1-dioxothiolan-3-yl)ethanamide
  • T5324420

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0647 0.1672
Plasmodium falciparum aldehyde reductase, putative 0.0079 0.0825 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Entamoeba histolytica hypothetical protein 0.0036 0.027 0.0485
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0349 0.023
Trypanosoma cruzi aldo/keto reductase, putative 0.0274 0.3294 1
Onchocerca volvulus 0.0274 0.3294 1
Echinococcus multilocularis Niemann Pick C1 protein 0.014 0.1585 0.1451
Echinococcus granulosus aldo keto reductase 0.0274 0.3294 0.3767
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.0825 0.1617
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.0647 0.1966
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0262 0.0106
Entamoeba histolytica hypothetical protein 0.0036 0.027 0.0485
Schistosoma mansoni microtubule-associated protein tau 0.0684 0.8483 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0116 0.0231
Echinococcus granulosus hypothetical protein 0.0274 0.3294 0.3767
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0647 0.0589
Schistosoma mansoni survival motor neuron protein 0.0048 0.0424 0.0321
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3294 0.3187
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Onchocerca volvulus 0.0079 0.0825 0.2231
Loa Loa (eye worm) hypothetical protein 0.0018 0.0041 0.0125
Schistosoma mansoni hypothetical protein 0.0168 0.1946 0.2149
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0274 0.3294 1
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0328 0.0174
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3294 0.3187
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0116 0.0231
Echinococcus granulosus expressed conserved protein 0.0092 0.098 0.0988
Brugia malayi PHD-finger family protein 0.0029 0.0185 0.0561
Entamoeba histolytica hypothetical protein 0.0036 0.027 0.0485
Giardia lamblia Aldose reductase 0.0274 0.3294 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0185 0.0033
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Echinococcus multilocularis aldo keto reductase 0.0274 0.3294 0.3187
Brugia malayi hypothetical protein 0.0234 0.2788 0.8464
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Echinococcus granulosus aldo keto reductase 0.0274 0.3294 0.3767
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0079 0.0825 0.1617
Echinococcus granulosus voltage gated potassium channel subunit 0.0079 0.0825 0.0802
Schistosoma mansoni hypothetical protein 0.004 0.033 0.0207
Echinococcus granulosus Niemann Pick C1 protein 0.014 0.1585 0.1715
Entamoeba histolytica aldose reductase, putative 0.0274 0.3294 1
Echinococcus multilocularis aldo keto reductase 0.0274 0.3294 0.3187
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0079 0.0825 0.206
Echinococcus multilocularis microtubule associated protein 2 0.0684 0.8483 0.8459
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3294 0.3767
Plasmodium falciparum phd finger protein, putative 0.0029 0.0185 0.1832
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3294 0.3767
Echinococcus multilocularis protein patched 0.0042 0.0349 0.0195
Loa Loa (eye worm) hypothetical protein 0.0018 0.0041 0.0125
Schistosoma mansoni potassium channel beta 0.0079 0.0825 0.0802
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0274 0.3294 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3294 0.3187
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0079 0.0825 1
Onchocerca volvulus 0.0274 0.3294 1
Entamoeba histolytica aldose reductase, putative 0.0274 0.3294 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0424 0.1288
Toxoplasma gondii aldose reductase, putative 0.0274 0.3294 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0116 0.0353
Loa Loa (eye worm) hypothetical protein 0.0042 0.0349 0.106
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0349 0.106
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0157 0.0477
Onchocerca volvulus 0.0027 0.0157 0.0129
Entamoeba histolytica alcohol dehydrogenase, putative 0.0079 0.0825 0.2231
Schistosoma mansoni aldo-keto reductase 0.0274 0.3294 0.3767
Schistosoma mansoni pol-related 0.0274 0.3294 0.3767
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3294 0.3767
Schistosoma mansoni jumonji domain containing protein 0.0075 0.0771 0.0737
Echinococcus multilocularis aldehyde reductase 0.0195 0.2287 0.2164
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0274 0.3294 1
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0185 0.1832
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0274 0.3294 1
Brugia malayi jmjC domain containing protein 0.0095 0.1017 0.3089
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0262 0.0125
Brugia malayi hypothetical protein 0.0036 0.027 0.0821
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3294 0.3767
Echinococcus granulosus jumonji domain containing protein 0.004 0.0328 0.0205
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3294 0.3187
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0349 0.0195
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Echinococcus granulosus Niemann Pick C1 protein 0.0098 0.1055 0.1078
Loa Loa (eye worm) hypothetical protein 0.0098 0.1055 0.3202
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0116 0.0231
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.3294 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0079 0.0825 0.0679
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0298 0.017
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Echinococcus multilocularis protein dispatched 1 0.0048 0.0424 0.0271
Brugia malayi NADH-dependent xylose reductase 0.0079 0.0825 0.2505
Brugia malayi CHE-14 protein 0.0042 0.0349 0.106
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0157 0.0477
Onchocerca volvulus 0.0027 0.0157 0.0129
Trypanosoma cruzi aldo-keto reductase 0.0274 0.3294 1
Echinococcus multilocularis peregrin 0.0029 0.0185 0.0028
Trypanosoma brucei aldo-keto reductase, putative 0.0274 0.3294 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0151 0.0458
Echinococcus granulosus geminin 0.0168 0.1946 0.2149
Loa Loa (eye worm) oxidoreductase 0.0274 0.3294 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3294 0.3187
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0262 0.0125
Mycobacterium leprae Possible oxidoreductase 0.0079 0.0825 0.2231
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0185 0.0561
Loa Loa (eye worm) hypothetical protein 0.0234 0.2788 0.8464
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0274 0.3294 1
Brugia malayi intermediate filament protein 0.0027 0.0157 0.0477
Entamoeba histolytica alcohol dehydrogenase, putative 0.0079 0.0825 0.2231
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0349 0.023
Loa Loa (eye worm) hypothetical protein 0.005 0.0446 0.1355
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0157 0.0477
Loa Loa (eye worm) hypothetical protein 0.0024 0.0116 0.0353
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.0574 0.1744
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3294 0.3187
Echinococcus multilocularis tumor protein p63 0.0335 0.4061 0.3966
Mycobacterium ulcerans oxidoreductase 0.0274 0.3294 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0116 0.0231
Entamoeba histolytica hypothetical protein 0.0036 0.027 0.0485
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.3294 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3294 0.3767
Echinococcus granulosus tumor protein p63 0.0335 0.4061 0.4689
Onchocerca volvulus 0.0274 0.3294 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3294 0.3767
Loa Loa (eye worm) oxidoreductase 0.0274 0.3294 1
Schistosoma mansoni hypothetical protein 0.0036 0.027 0.0136
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0099 0.1074 0.1101
Schistosoma mansoni hypothetical protein 0.004 0.033 0.0207
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Onchocerca volvulus 0.0274 0.3294 1
Giardia lamblia Aldose reductase 0.0274 0.3294 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3294 0.3187
Echinococcus granulosus peregrin 0.0029 0.0185 0.0033
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0185 0.0028
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0098 0.1055 0.2954
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Plasmodium vivax aldehyde reductase, putative 0.0079 0.0825 1
Leishmania major aldo-keto reductase-like protein 0.0274 0.3294 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3294 0.3187
Toxoplasma gondii aldo-keto reductase 0.0079 0.0825 0.206
Trypanosoma cruzi aldo/keto reductase, putative 0.0079 0.0825 0.0672
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0116 0.0231
Trichomonas vaginalis aldo/keto reductase, putative 0.0274 0.3294 1
Schistosoma mansoni hypothetical protein 0.0168 0.1946 0.2149
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3294 0.3187
Trypanosoma brucei prostaglandin f synthase 0.0274 0.3294 1
Onchocerca volvulus 0.0049 0.044 0.1017
Plasmodium falciparum aldo-keto reductase, putative 0.0079 0.0825 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0041 0.5
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0079 0.0825 0.2505
Loa Loa (eye worm) oxidoreductase 0.0274 0.3294 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0185 0.0033
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3294 0.3767
Schistosoma mansoni hypothetical protein 0.004 0.033 0.0207
Schistosoma mansoni patched 1 0.0042 0.0349 0.023
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0116 0.0353
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0079 0.0825 0.206
Loa Loa (eye worm) hypothetical protein 0.0274 0.3294 1
Onchocerca volvulus 0.0274 0.3294 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0041 0.0125
Schistosoma mansoni hypothetical protein 0.0048 0.0424 0.0321
Entamoeba histolytica aldose reductase, putative 0.0274 0.3294 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0041 0.0125
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0647 0.1966
Schistosoma mansoni hypothetical protein 0.0029 0.0185 0.0033
Mycobacterium ulcerans hypothetical protein 0.0079 0.0825 0.2411
Loa Loa (eye worm) hypothetical protein 0.0051 0.0468 0.1422
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.3294 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0262 0.0794
Mycobacterium leprae Conserved hypothetical protein 0.0195 0.2287 0.6832
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0116 0.0353
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3294 0.3187
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0116 0.0268
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0079 0.0825 0.2505
Trichomonas vaginalis aldo/keto reductase, putative 0.0274 0.3294 1
Echinococcus granulosus aldehyde reductase 0.0195 0.2287 0.2558
Loa Loa (eye worm) hypothetical protein 0.0029 0.0185 0.0561
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0298 0.0143
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0647 0.0589
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.3294 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.3294 0.3187
Echinococcus multilocularis Niemann Pick C1 protein 0.0098 0.1055 0.0912
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.0647 0.1672
Brugia malayi Niemann-Pick C1 protein precursor 0.0098 0.1055 0.3202
Trichomonas vaginalis aldo-keto reductase, putative 0.0079 0.0825 0.1617
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3294 0.3767
Trichomonas vaginalis aldo-keto reductase, putative 0.0079 0.0825 0.1617
Onchocerca volvulus 0.0274 0.3294 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0647 0.0498
Trypanosoma brucei aldo/keto reductase, putative 0.0079 0.0825 0.0672
Mycobacterium tuberculosis Probable oxidoreductase 0.0274 0.3294 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0274 0.3294 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.027 0.0136
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0116 0.0353
Onchocerca volvulus Alhambra homolog 0.0029 0.0185 0.0215
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0116 0.0231
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.044 0.0339
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0262 0.0125
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.027 0.0115
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0041 0.0037
Loa Loa (eye worm) hypothetical protein 0.0027 0.0157 0.0477
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.027 0.0136
Brugia malayi Bromodomain containing protein 0.0029 0.0185 0.0561
Leishmania major prostaglandin f synthase, putative 0.0274 0.3294 1
Echinococcus granulosus aldo keto reductase 0.0274 0.3294 0.3767
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.2788 0.2672
Echinococcus multilocularis aldo keto reductase 0.0274 0.3294 0.3187
Loa Loa (eye worm) hypothetical protein 0.0024 0.0116 0.0353
Schistosoma mansoni aldo-keto reductase 0.0274 0.3294 0.3767
Trichomonas vaginalis aldo-keto reductase, putative 0.0079 0.0825 0.1617
Loa Loa (eye worm) oxidoreductase 0.0274 0.3294 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.0116 0.0231
Echinococcus multilocularis geminin 0.0168 0.1946 0.1818
Echinococcus multilocularis expressed conserved protein 0.0092 0.098 0.0836
Mycobacterium tuberculosis Conserved protein 0.0079 0.0825 0.2439
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0095 0.1017 0.1033
Loa Loa (eye worm) hypothetical protein 0.0049 0.044 0.1335
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.2788 0.3159
Echinococcus granulosus microtubule associated protein 2 0.0684 0.8483 1
Echinococcus multilocularis aldo keto reductase 0.0274 0.3294 0.3187
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.3294 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.3294 0.3767
Loa Loa (eye worm) oxidoreductase 0.0274 0.3294 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0116 0.0268
Onchocerca volvulus 0.0048 0.0424 0.0969
Schistosoma mansoni hypothetical protein 0.004 0.033 0.0207
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0116 0.0231
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0095 0.1017 0.0874
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0079 0.0825 0.0802
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0079 0.0825 0.2231
Loa Loa (eye worm) hypothetical protein 0.0018 0.0041 0.0125
Brugia malayi jmjC domain containing protein 0.0035 0.0262 0.0794
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0274 0.3294 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2944 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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