Detailed information for compound 1036259

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 758.45 | Formula: C41H60ClN3O6S
  • H donors: 5 H acceptors: 5 LogP: 7.88 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NCc1cccc(c1O)OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)Cc1ccccc1.Cl
  • InChi: 1S/C41H59N3O6S.ClH/c1-28(2)14-11-15-30(5)16-12-17-31(6)22-24-50-36-21-13-20-33(38(36)45)27-42-37(29(3)4)40(47)44-35(26-32-18-9-8-10-19-32)39(46)43-34(41(48)49)23-25-51-7;/h8-10,13-14,16,18-22,29,34-35,37,42,45H,11-12,15,17,23-27H2,1-7H3,(H,43,46)(H,44,47)(H,48,49);1H/b30-16+,31-22+;/t34-,35-,37-;/m0./s1
  • InChiKey: WOAQVRXUMARCJT-LIUDSTGRSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) hypothetical protein 0.0037 0.0206 0.0275
Loa Loa (eye worm) MH2 domain-containing protein 0.0367 0.4179 0.5582
Echinococcus granulosus lamin 0.0054 0.0408 0.106
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.1 0.2596
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0216 0.0216
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.1 0.2596
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0377 0.1377
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0229 0.2524 1
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0216 0.236 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0493 0.124
Onchocerca volvulus Glutamate dehydrogenase, mitochondrial homolog 0.0023 0.0034 0.0039
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0206 0.0202
Schistosoma mansoni hypothetical protein 0.0339 0.385 1
Brugia malayi MH1 domain containing protein 0.0025 0.0057 0.0077
Loa Loa (eye worm) hypothetical protein 0.0037 0.0206 0.0275
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0551 0.2077
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0206 0.0534
Toxoplasma gondii melibiase subfamily protein 0.0103 0.1 0.3878
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0206 0.0275
Brugia malayi Pre-SET motif family protein 0.0641 0.7486 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.0551 0.1432
Echinococcus multilocularis geminin 0.0339 0.385 0.385
Echinococcus multilocularis lamin dm0 0.0054 0.0408 0.0408
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.1266 0.1691
Schistosoma mansoni smad1 5 8 and 0.0025 0.0057 0.0149
Onchocerca volvulus 0.0037 0.0206 0.024
Onchocerca volvulus 0.0092 0.0865 0.1011
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.0967 0.0967
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1266 0.3288
Schistosoma mansoni smad1 5 8 and 0.0025 0.0057 0.0149
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0229 0.2524 1
Loa Loa (eye worm) RNA binding protein 0.0125 0.1266 0.1691
Loa Loa (eye worm) hypothetical protein 0.0053 0.0396 0.0529
Schistosoma mansoni smad1 5 8 and 0.0025 0.0057 0.0149
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0057 0.0077
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.01 0.0967 0.1292
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0493 0.0493
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0377 0.1377
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0551 0.149
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.1 0.2596
Loa Loa (eye worm) transcription factor SMAD2 0.0367 0.4179 0.5582
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.0551 0.1432
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0095 0.0907 0.1211
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.012 0.121 0.4144
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0057 0.0149
Plasmodium vivax glutamate dehydrogenase (NADP+), putative 0.0023 0.0034 0.0143
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.0585 0.152
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0229 0.2524 1
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0216 0.0562
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0057 0.0077
Onchocerca volvulus Glutamate dehydrogenase, mitochondrial homolog 0.0023 0.0034 0.0039
Brugia malayi Pre-SET motif family protein 0.0092 0.0865 0.1155
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0229 0.2524 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0057 0.0057
Schistosoma mansoni smad 0.0025 0.0057 0.0149
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0206 0.0534
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.0105 0.0141
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0238 0.2628 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0865 0.1155
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0057 0.0439 0.114
Leishmania major hypothetical protein, conserved 0.0037 0.0206 0.069
Loa Loa (eye worm) beta-lactamase 0.0037 0.0206 0.0275
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0206 0.0202
Brugia malayi beta-lactamase family protein 0.0037 0.0206 0.0275
Brugia malayi RNA binding protein 0.0125 0.1266 0.1691
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0493 0.1281
Onchocerca volvulus Putative GMP reductase 0.0095 0.0907 0.106
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.0967 0.2512
Echinococcus multilocularis lamin 0.0054 0.0408 0.0408
Giardia lamblia NADP-specific glutamate dehydrogenase 0.0023 0.0034 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0377 0.1597
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0493 0.1845
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0229 0.2524 0.9571
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.0408 0.0545
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0206 0.0202
Echinococcus granulosus Glutamate dehydrogenase mitochondrial 0.0023 0.0034 0.0088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.0967 0.2512
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0493 0.1187
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0206 0.0202
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0206 0.0871
Echinococcus multilocularis glutamate dehydrogenase 0.0023 0.0034 0.0034
Plasmodium falciparum NADP-specific glutamate dehydrogenase 0.0023 0.0034 0.0143
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0229 0.2524 0.3372
Onchocerca volvulus 0.0037 0.0206 0.024
Loa Loa (eye worm) IMP dehydrogenase 1 0.0229 0.2524 0.3372
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0103 0.1 0.2596
Schistosoma mansoni lamin 0.0054 0.0408 0.106
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1266 0.3288
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0206 0.0534
Echinococcus granulosus tar DNA binding protein 0.0125 0.1266 0.3288
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0493 0.1845
Echinococcus granulosus geminin 0.0339 0.385 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0092 0.0865 0.2247
Loa Loa (eye worm) intermediate filament protein 0.0054 0.0408 0.0545
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0229 0.2524 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0493 0.124
Brugia malayi MH1 domain containing protein 0.0025 0.0057 0.0077
Echinococcus multilocularis Smad4 0.0025 0.0057 0.0057
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.01 0.0967 0.1292
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.0551 0.2077
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0092 0.0865 0.2247
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0092 0.0865 0.2247
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1266 0.3288
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0103 0.1 0.1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0206 0.0275
Loa Loa (eye worm) hypothetical protein 0.0069 0.0585 0.0782
Schistosoma mansoni hypothetical protein 0.0339 0.385 1
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0377 0.1597
Toxoplasma gondii ABC1 family protein 0.0037 0.0206 0.069
Brugia malayi Muscleblind-like protein 0.0149 0.1555 0.2077
Echinococcus multilocularis muscleblind protein 1 0.0149 0.1555 0.1555
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0229 0.2524 1
Loa Loa (eye worm) Smad1 0.0025 0.0057 0.0077
Onchocerca volvulus 0.0729 0.8554 1
Echinococcus multilocularis Glutamate dehydrogenase, mitochondrial 0.0023 0.0034 0.0034
Loa Loa (eye worm) GMP reductase 0.0095 0.0907 0.1211
Echinococcus granulosus histone lysine methyltransferase setb 0.0092 0.0865 0.2247
Brugia malayi Smad1 0.0025 0.0057 0.0077
Brugia malayi hypothetical protein 0.0051 0.0377 0.0503
Trichomonas vaginalis set domain proteins, putative 0.0729 0.8554 1
Echinococcus granulosus glutamate dehydrogenase 0.0023 0.0034 0.0088
Onchocerca volvulus 0.0054 0.0408 0.0477
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0206 0.0202
Loa Loa (eye worm) hypothetical protein 0.0037 0.0206 0.0275
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0229 0.2524 0.6557
Trypanosoma brucei GMP reductase 0.0229 0.2524 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.0551 0.0551
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0377 0.0738
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0206 0.0206
Leishmania major hypothetical protein, conserved 0.0051 0.0377 0.1377
Brugia malayi TAR-binding protein 0.0125 0.1266 0.1691
Trypanosoma cruzi GMP reductase 0.0229 0.2524 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.0585 0.152
Schistosoma mansoni intermediate filament proteins 0.0054 0.0408 0.106
Loa Loa (eye worm) hypothetical protein 0.0149 0.1555 0.2077
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.0071 0.0071
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0493 0.1281
Loa Loa (eye worm) hypothetical protein 0.0051 0.0377 0.0503
Brugia malayi MH2 domain containing protein 0.0367 0.4179 0.5582
Echinococcus granulosus intermediate filament protein 0.0054 0.0408 0.106
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0641 0.7486 1
Toxoplasma gondii IMP dehydrogenas 0.0229 0.2524 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0408 0.0545
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0377 0.1377
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0092 0.0865 0.2247
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0377 0.1597
Loa Loa (eye worm) hypothetical protein 0.0025 0.0059 0.0079
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0206 0.0275
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0103 0.1 0.2596
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.0071 0.0184
Loa Loa (eye worm) hypothetical protein 0.0026 0.0071 0.0095
Schistosoma mansoni lamin 0.0054 0.0408 0.106
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0089 0.0824 0.2141
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1266 0.3288
Loa Loa (eye worm) hypothetical protein 0.0149 0.1555 0.2077
Echinococcus granulosus Smad4 0.0025 0.0057 0.0149
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0206 0.069
Onchocerca volvulus 0.0037 0.0206 0.024
Leishmania major guanosine monophosphate reductase 0.0229 0.2524 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0206 0.0275
Schistosoma mansoni hypothetical protein 0.0023 0.0034 0.009
Plasmodium vivax SET domain protein, putative 0.0092 0.0865 0.3665
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0092 0.0865 0.0865
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0493 0.1281
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0109 0.1071 0.3732
Schistosoma mansoni lipoxygenase 0.0057 0.0439 0.114
Echinococcus granulosus lamin dm0 0.0054 0.0408 0.106
Brugia malayi glutamate dehydrogenase, mitochondrial precursor, putative 0.0023 0.0034 0.0045
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0216 0.236 0.9291
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.0551 0.0736
Brugia malayi GMP reductase 0.0095 0.0907 0.1211
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.0408 0.0545
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.0967 0.2512
Leishmania major inosine-5-monophosphate dehydrogenase 0.0229 0.2524 1
Plasmodium falciparum NADP-specific glutamate dehydrogenase 0.0023 0.0034 0.0143
Schistosoma mansoni Smad4 0.0025 0.0057 0.0149
Trypanosoma cruzi GMP reductase 0.0229 0.2524 1
Brugia malayi hypothetical protein 0.0033 0.0157 0.0209
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0092 0.0865 0.0865
Loa Loa (eye worm) hypothetical protein 0.0025 0.0059 0.0079
Echinococcus multilocularis muscleblind protein 0.0149 0.1555 0.1555
Echinococcus multilocularis tar DNA binding protein 0.0125 0.1266 0.1266
Echinococcus granulosus muscleblind protein 0.0149 0.1555 0.404
Echinococcus multilocularis smad 0.0025 0.0057 0.0057
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0206 0.069
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.1266 0.1691
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0551 0.2077
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.0967 0.2512
Brugia malayi Melibiase family protein 0.0069 0.0585 0.0782
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0103 0.1 0.1
Brugia malayi MH2 domain containing protein 0.0025 0.0057 0.0077
Echinococcus granulosus smad 0.0025 0.0057 0.0149
Brugia malayi intermediate filament protein 0.0054 0.0408 0.0545
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.0551 0.0736
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0095 0.0907 0.1211
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0069 0.0585 0.0647
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0057 0.0149
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0057 0.0149
Brugia malayi beta-lactamase 0.0037 0.0206 0.0275
Loa Loa (eye worm) hypothetical protein 0.0037 0.0206 0.0275
Brugia malayi beta-lactamase family protein 0.0037 0.0206 0.0275
Schistosoma mansoni glutamate dehydrogenase 0.0023 0.0034 0.0088
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0057 0.0439 0.0439
Loa Loa (eye worm) TAR-binding protein 0.0125 0.1266 0.1691
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0229 0.2524 0.2524
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0057 0.0057
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0023 0.0034 0.0034
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0023 0.0034 0.009
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0105 0.0141
Brugia malayi glutamate dehydrogenase, mitochondrial precursor, putative 0.0023 0.0034 0.0045
Echinococcus multilocularis musashi 0.0054 0.0408 0.0408
Onchocerca volvulus 0.0054 0.0408 0.0477
Trichomonas vaginalis esterase, putative 0.0037 0.0206 0.0202
Brugia malayi MH2 domain containing protein 0.0025 0.0057 0.0077
Mycobacterium leprae PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD) 0.0109 0.1071 0.3732
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0493 0.124
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1266 0.3288
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0229 0.2524 0.6557
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.0967 0.2512
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.0551 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.0967 0.0967
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.012 0.121 0.433
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0216 0.236 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0092 0.0865 0.3337
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0229 0.2524 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 70 uM Inhibition of farnesyl transferase ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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