Detailed information for compound 2113505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.222 | Formula: C26H30N4O5
  • H donors: 3 H acceptors: 4 LogP: 3.83 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 0
  • SMILES: COCCOc1cc2ncnc(c2cc1OCCCCCCC(=O)NO)Nc1cccc(c1)C#C
  • InChi: InChI=1S/C26H30N4O5/c1-3-19-9-8-10-20(15-19)29-26-21-16-23(34-12-7-5-4-6-11-25(31)30-32)24(35-14-13-33-2)17-22(21)27-18-28-26/h1,8-10,15-18,32H,4-7,11-14H2,2H3,(H,30,31)(H,27,28,29)
  • InChiKey: ACOYBWHKRHUJTH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histone deacetylase 2 No references
Homo sapiens histone deacetylase 8 No references
Homo sapiens histone deacetylase 1 No references
Homo sapiens histone deacetylase 3 No references
Homo sapiens histone deacetylase 6 No references
Homo sapiens histone deacetylase 10 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium berghei histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Babesia bovis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) histone deacetylase 7A Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma congolense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium parvum histone deactylase of possible bacterial origin with ankyrin repeats at the N-terminus Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei histone deacetylase 3 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium knowlesi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei gambiense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Entamoeba histolytica histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium falciparum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Toxoplasma gondii histone deacetylase HDAC1 Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma congolense histone deacetylase-like 1 protein, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei gambiense histone deacetylase 1,histone deacetylase-like 1 protein, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium knowlesi histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Babesia bovis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium vivax histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Giardia lamblia Histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Toxoplasma gondii histone deacetylase HDAC3 Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum ko:K01463 Hdac3 [EC:3.5.1.-], putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi histone deacetylase 3 (HD3) Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium parvum RPD3/HD1 histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium yoelii Histone deacetylase family, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum histone deacetylase 2 Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase hda2 Get druggable targets OG5_126654 All targets in OG5_126654
Toxoplasma gondii histone deacetylase HDAC2 Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi histone deacetylase 1 (HD1) Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium parvum histone deacetylase HDA2/Rpd3p Get druggable targets OG5_126742 All targets in OG5_126742
Theileria parva histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum histone deacetylase 1 histone deacetylase 8 286 aa 241 aa 44.8 %
Trypanosoma brucei histone deacetylase 2 histone deacetylase 2 488 aa 427 aa 29.0 %
Trypanosoma cruzi histone deacetylase, putative histone deacetylase 3 428 aa 374 aa 30.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Histone deacetylase family protein 0.0209 0.658 0.6554
Entamoeba histolytica histone deacetylase, putative 0.0289 1 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0209 0.658 0.5159
Leishmania major histone deacetylase, putative 0.0289 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0289 1 0.5
Trypanosoma brucei histone deacetylase 3 0.0209 0.658 0.5159
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.1758 0.1758
Plasmodium vivax histone deacetylase 2, putative 0.0209 0.658 0.5159
Echinococcus multilocularis histone deacetylase 6 0.0217 0.69 0.69
Echinococcus multilocularis insulin receptor 0.0058 0.0077 0.0077
Schistosoma mansoni histone deacetylase 4 5 0.0209 0.658 0.6554
Loa Loa (eye worm) hypothetical protein 0.0092 0.1574 0.1509
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.1758 0.1694
Loa Loa (eye worm) histone deacetylase 1 0.0289 1 1
Echinococcus multilocularis histone deacetylase 6 0.0209 0.658 0.658
Toxoplasma gondii histone deacetylase HDAC3 0.0289 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.1255 0.1187
Trichomonas vaginalis histone deacetylase, putative 0.0289 1 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0289 1 1
Echinococcus multilocularis histone deacetylase 8 0.0124 0.2936 0.2936
Loa Loa (eye worm) histone deacetylase 7A 0.0209 0.658 0.6554
Plasmodium vivax histone deacetylase, putative 0.0209 0.658 0.5159
Echinococcus granulosus histone deacetylase 6 0.0209 0.658 0.6554
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0289 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0289 1 1
Loa Loa (eye worm) histone deacetylase 0.0209 0.658 0.6554
Leishmania major histone deacetylase, putative 0.0289 1 1
Schistosoma mansoni tyrosine kinase 0.0096 0.1714 0.1649
Schistosoma mansoni histone deacetylase 4 5 0.0209 0.658 0.6554
Brugia malayi histone deacetylase 11 0.0124 0.2936 0.2881
Echinococcus granulosus epidermal growth factor receptor 0.018 0.5329 0.5292
Brugia malayi Histone deacetylase 1 0.0289 1 1
Schistosoma mansoni tyrosine kinase 0.0097 0.1758 0.1694
Trichomonas vaginalis histone deacetylase, putative 0.0289 1 0.5
Trypanosoma brucei histone deacetylase 4 0.0209 0.658 0.5159
Plasmodium vivax histone deacetylase 1, putative 0.0289 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0289 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.5329 0.5329
Giardia lamblia Histone deacetylase 0.0289 1 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0289 1 0.5
Toxoplasma gondii histone deacetylase HDAC1 0.0209 0.658 0.5159
Trichomonas vaginalis histone deacetylase, putative 0.0289 1 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0289 1 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0289 1 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0289 1 1
Echinococcus granulosus histone deacetylase 8 0.0124 0.2936 0.2881
Echinococcus granulosus histone deacetylase 6 0.0217 0.69 0.6875
Schistosoma mansoni tyrosine kinase 0.0096 0.1714 0.1649
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.5329 0.5292
Schistosoma mansoni histone deacetylase hda2 0.0217 0.69 0.6875
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.0077 0.0077
Echinococcus granulosus histone deacetylase 1 0.0289 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0289 1 1
Schistosoma mansoni tyrosine kinase 0.0097 0.1758 0.1694
Echinococcus granulosus histone deacetylase 0.0209 0.658 0.6554
Echinococcus granulosus histone deacetylase 7 0.0209 0.658 0.6554
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.1758 0.1694
Schistosoma mansoni histone deacetylase 1 2 3 0.0124 0.2936 0.2881
Trypanosoma cruzi histone deacetylase, putative 0.0209 0.658 0.5159
Schistosoma mansoni histone deacetylase 0.0289 1 1
Trypanosoma brucei histone deacetylase 1 0.0289 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0209 0.658 0.5159
Toxoplasma gondii histone deacetylase HDAC2 0.0289 1 1
Loa Loa (eye worm) histone deacetylase 11 0.0124 0.2936 0.2881
Trypanosoma brucei histone deacetylase, putative 0.0209 0.658 0.5159
Schistosoma mansoni histone deacetylase hda2 0.0124 0.2936 0.2881
Echinococcus granulosus histone deacetylase 6 0.0209 0.658 0.6554
Schistosoma mansoni tyrosine kinase 0.0096 0.1714 0.1649
Echinococcus multilocularis histone deacetylase 6 0.0209 0.658 0.658
Echinococcus multilocularis histone deacetylase 3 0.0289 1 1
Echinococcus multilocularis histone deacetylase 1 0.0289 1 1
Plasmodium falciparum histone deacetylase 1 0.0289 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.5329 0.5292
Echinococcus multilocularis histone deacetylase 7 0.0209 0.658 0.658
Echinococcus granulosus histone deacetylase 3 0.0289 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0289 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0124 0.2936 0.2881
Schistosoma mansoni tyrosine kinase 0.018 0.5329 0.5292
Brugia malayi Histone deacetylase family protein 0.0209 0.658 0.6554
Echinococcus multilocularis histone deacetylase 0.0209 0.658 0.658
Onchocerca volvulus Histone deacetylase 10 homolog 0.0124 0.2936 0.5
Schistosoma mansoni histone deacetylase 0.0289 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) <= 0.1 uM Inhibition of HDAC in human HeLa nuclear extract using Fluor de Lys as substrate after 1 hr by fluorimetric method PATENT. 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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