Detailed information for compound 326792

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.938 | Formula: C21H21ClFN5O6S
  • H donors: 2 H acceptors: 6 LogP: 2.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(N)nc(nc2cc1OC)N1CCN(CC1)S(=O)(=O)c1cc(F)c(c(c1)C(=O)O)Cl
  • InChi: 1S/C21H21ClFN5O6S/c1-33-16-9-12-15(10-17(16)34-2)25-21(26-19(12)24)27-3-5-28(6-4-27)35(31,32)11-7-13(20(29)30)18(22)14(23)8-11/h7-10H,3-6H2,1-2H3,(H,29,30)(H2,24,25,26)
  • InChiKey: SOXMWWKHRJDYKP-UHFFFAOYSA-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
Echinococcus granulosus tyrosine protein kinase shark 0.0048 0.0076 0.0108
Schistosoma mansoni tensin 0.0035 0.0005 0.0007
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0035 0.0005 0.0007
Echinococcus granulosus SH2 motif 0.0035 0.0005 0.0007
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.007 0.0205 0.0291
Echinococcus multilocularis tyrosine protein kinase Abl 0.0082 0.0276 0.0392
Onchocerca volvulus 0.0035 0.0005 0.0007
Echinococcus granulosus N chimaerin 0.0035 0.0005 0.0007
Echinococcus multilocularis thymidylate synthase 0.1254 0.7045 1
Echinococcus multilocularis signal transduction protein lnk realted 0.0035 0.0005 0.0007
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0035 0.0005 0.0007
Schistosoma mansoni dihydrofolate reductase 0.0511 0.2754 0.3909
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0048 0.0076 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.1132 0.6342 0.6342
Echinococcus multilocularis tyrosine protein kinase Srms 0.0048 0.0076 0.0108
Entamoeba histolytica protein kinase, putative 0.004 0.003 0.3971
Brugia malayi Variant SH3 domain containing protein 0.0035 0.0005 0.0007
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0035 0.0005 0.0007
Brugia malayi Tyrosine-protein kinase abl-1 0.0082 0.0276 0.0392
Onchocerca volvulus 0.0035 0.0005 0.0007
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0082 0.0276 0.0392
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Brugia malayi hypothetical protein 0.0048 0.0076 0.0108
Loa Loa (eye worm) TK/FER protein kinase 0.0048 0.0076 0.0108
Loa Loa (eye worm) TK/FER protein kinase 0.0048 0.0076 0.0108
Loa Loa (eye worm) hypothetical protein 0.0035 0.0001 0.0002
Schistosoma mansoni protein kinase 0.0504 0.2713 0.385
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Loa Loa (eye worm) sex muscle abnormal protein 5 0.007 0.0205 0.0291
Loa Loa (eye worm) TK/FER protein kinase 0.0048 0.0076 0.0108
Brugia malayi Variant SH3 domain containing protein 0.007 0.0205 0.0291
Echinococcus granulosus tyrosine protein kinase Src42A 0.0082 0.0276 0.0392
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0082 0.0276 0.0392
Brugia malayi Protein kinase domain containing protein 0.0048 0.0076 0.0108
Brugia malayi protein-tyrosine kinase 0.0048 0.0076 0.0108
Schistosoma mansoni tyrosine kinase 0.0048 0.0076 0.0108
Echinococcus granulosus tyrosine protein kinase Fyn 0.0082 0.0276 0.0392
Echinococcus granulosus tyrosine protein kinase ABL1 0.0048 0.0076 0.0108
Echinococcus granulosus tensin 0.0035 0.0005 0.0007
Echinococcus granulosus NCK adaptor protein 0.007 0.0205 0.0291
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1254 0.7045 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0082 0.0276 0.0392
Brugia malayi cytokine inducible SH2-containing protein 5 0.0035 0.0005 0.0007
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0035 0.0005 0.0007
Schistosoma mansoni adapter molecule crk 0.007 0.0205 0.0291
Echinococcus multilocularis tyrosine kinase 0.0048 0.0076 0.0108
Echinococcus granulosus tyrosine protein kinase Lyn 0.0087 0.0302 0.0428
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Onchocerca volvulus 0.0035 0.0005 0.0007
Loa Loa (eye worm) SRC-1 0.0082 0.0276 0.0392
Echinococcus multilocularis N chimaerin 0.0035 0.0005 0.0007
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0596 0.3247 0.3247
Loa Loa (eye worm) dihydrofolate reductase 0.0511 0.2754 0.3909
Brugia malayi Protein kinase domain containing protein 0.0048 0.0076 0.0108
Brugia malayi tRNA modification GTPase TrmE family protein 0.0035 0.0005 0.0007
Brugia malayi Protein kinase domain containing protein 0.0048 0.0076 0.0108
Echinococcus multilocularis tensin 0.0035 0.0005 0.0007
Echinococcus granulosus SH2 domain containing adapter protein F 0.0035 0.0005 0.0007
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Schistosoma mansoni protein kinase 0.0504 0.2713 0.385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1254 0.7045 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1765 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0596 0.3247 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.007 0.0205 0.0291
Echinococcus granulosus dihydrofolate reductase 0.0511 0.2754 0.3909
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Brugia malayi Guanylate kinase family protein 0.0041 0.0037 0.0052
Brugia malayi SH2 domain containing protein 0.0035 0.0005 0.0007
Onchocerca volvulus 0.0048 0.0076 0.0108
Loa Loa (eye worm) TK protein kinase 0.0048 0.0076 0.0108
Schistosoma mansoni tyrosine kinase 0.0048 0.0076 0.0108
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0048 0.0076 0.0108
Echinococcus granulosus tyrosine protein kinase Src42A 0.0035 0.0005 0.0007
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0048 0.0076 0.0108
Loa Loa (eye worm) TK/FER protein kinase 0.0048 0.0076 0.0108
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0035 0.0005 0.0007
Echinococcus granulosus SH2 domain containing protein 7 0.0035 0.0005 0.0007
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0035 0.0005 0.0007
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0082 0.0276 0.0392
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0048 0.0076 0.0108
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0035 0.0005 0.0007
Brugia malayi Protein kinase domain containing protein 0.0048 0.0076 0.0108
Echinococcus granulosus suppressor of cytokine signaling 6 0.0035 0.0005 0.0007
Echinococcus granulosus tyrosine kinase 0.0048 0.0076 0.0108
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0035 0.0005 0.0007
Onchocerca volvulus LIM and SH3 domain protein homolog 0.0035 0.0001 0.0002
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0035 0.0005 0.0007
Schistosoma mansoni tensin-related 0.0035 0.0005 0.0007
Loa Loa (eye worm) SH2 domain-containing protein 0.0035 0.0005 0.0007
Schistosoma mansoni tensin 0.0035 0.0005 0.0007
Echinococcus granulosus tensin C1 domain containing phosphatase 0.0035 0.0005 0.0007
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0035 0.0005 0.0007
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0035 0.0005 0.0007
Brugia malayi Tensin 0.0035 0.0005 0.0007
Echinococcus multilocularis tyrosine protein kinase Blk 0.0048 0.0076 0.0108
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Chlamydia trachomatis dihydrofolate reductase 0.0511 0.2754 0.5
Schistosoma mansoni growth factor receptor-bound protein 0.007 0.0205 0.0291
Entamoeba histolytica SH2-protein kinase domain containing protein 0.004 0.003 0.3971
Brugia malayi Sex muscle abnormal protein 5 0.007 0.0205 0.0291
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1254 0.7045 1
Loa Loa (eye worm) TK/ABL protein kinase 0.0048 0.0076 0.0108
Brugia malayi hypothetical protein 0.0596 0.3247 0.4608
Brugia malayi RhoGAP domain containing protein 0.0035 0.0005 0.0007
Loa Loa (eye worm) hypothetical protein 0.007 0.0205 0.0291
Echinococcus multilocularis SH2 motif 0.0035 0.0005 0.0007
Schistosoma mansoni signal transduction protein lnk-related 0.0035 0.0005 0.0007
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Schistosoma mansoni suppressor of cytokine signaling 0.0035 0.0005 0.0007
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0048 0.0076 0.0108
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0035 0.0005 0.0007
Brugia malayi Protein kinase domain containing protein 0.0048 0.0076 0.0108
Echinococcus multilocularis c src tyrosine kinase 0.0082 0.0276 0.0392
Echinococcus granulosus tyrosine protein kinase Fyn 0.0082 0.0276 0.0392
Brugia malayi SH2 domain containing protein 0.0048 0.0076 0.0108
Echinococcus multilocularis mitogen activated protein kinase 14 0.1132 0.6342 0.9001
Echinococcus granulosus thymidylate synthase 0.1254 0.7045 1
Onchocerca volvulus 0.0035 0.0005 0.0007
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.1132 0.6342 0.6342
Echinococcus multilocularis mitogen activated protein kinase 14 0.1132 0.6342 0.9001
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1765 1 0.5
Brugia malayi SH2 domain containing protein 0.0035 0.0005 0.0007
Echinococcus multilocularis SHC transforming protein 3 0.0035 0.0005 0.0007
Onchocerca volvulus 0.0048 0.0076 0.0108
Onchocerca volvulus 0.0048 0.0076 0.0108
Loa Loa (eye worm) TK/FER protein kinase 0.0048 0.0076 0.0108
Echinococcus multilocularis dual specificity testis specific protein kinase 0.0504 0.2713 0.385
Loa Loa (eye worm) TK/FER protein kinase 0.0048 0.0076 0.0108
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0082 0.0276 0.0392
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.1132 0.6342 0.6342
Echinococcus granulosus tyrosine protein kinase Fyn 0.0082 0.0276 0.0392
Schistosoma mansoni nck2/grb4 0.007 0.0205 0.0291
Onchocerca volvulus 0.0048 0.0076 0.0108
Echinococcus multilocularis NCK adaptor protein 0.007 0.0205 0.0291
Brugia malayi SH2 domain containing protein 0.0035 0.0005 0.0007
Schistosoma mansoni growth factor receptor-bound protein 0.007 0.0205 0.0291
Echinococcus granulosus mitogen activated protein kinase 14 0.1132 0.6342 0.9001
Onchocerca volvulus 0.0045 0.0062 0.0088
Echinococcus multilocularis suppressor of cytokine signaling 6 0.0035 0.0005 0.0007
Loa Loa (eye worm) TK/FER protein kinase 0.0048 0.0076 0.0108
Echinococcus multilocularis mitogen activated protein kinase 11 0.1132 0.6342 0.9001
Echinococcus granulosus signal transduction protein lnk realted 0.0035 0.0005 0.0007
Brugia malayi P38 map kinase family protein 2 0.1132 0.6342 0.9001
Brugia malayi Variant SH3 domain containing protein 0.0035 0.0005 0.0007
Onchocerca volvulus Suppressor of cytokine signaling at 36E homolog 0.0035 0.0005 0.0007
Echinococcus multilocularis SH2 domain containing adapter protein F 0.0035 0.0005 0.0007
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Schistosoma mansoni SH2A 0.0035 0.0005 0.0007
Schistosoma mansoni tyrosine kinase 0.0082 0.0276 0.0392
Loa Loa (eye worm) variant SH3 domain-containing protein 0.007 0.0205 0.0291
Echinococcus multilocularis tensin 0.0035 0.0005 0.0007
Loa Loa (eye worm) thymidylate synthase 0.1254 0.7045 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.1132 0.6342 0.6342
Echinococcus multilocularis SH2 motif 0.0035 0.0005 0.0007
Echinococcus granulosus dual specificity testis-specific protein kinase 0.0504 0.2713 0.385
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0035 0.0005 0.0007
Mycobacterium ulcerans thymidylate synthase 0.1254 0.7045 1
Echinococcus granulosus c src tyrosine kinase 0.0082 0.0276 0.0392
Echinococcus granulosus tyrosine kinase 0.0048 0.0076 0.0108
Loa Loa (eye worm) cytokine inducible SH2-containing protein 5 0.0035 0.0005 0.0007
Schistosoma mansoni tensin-related 0.0035 0.0005 0.0007
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1765 1 0.5
Loa Loa (eye worm) SH2 domain-containing protein 0.0035 0.0005 0.0007
Onchocerca volvulus 0.0048 0.0076 0.0108
Schistosoma mansoni GTPase activating protein 0.0035 0.0005 0.0007
Echinococcus multilocularis SH2 domain containing protein 7 0.0035 0.0005 0.0007
Echinococcus granulosus growth factor receptor bound protein 2 0.007 0.0205 0.0291
Brugia malayi SRC-1 0.0082 0.0276 0.0392
Onchocerca volvulus Suppressor of cytokine signaling 7 homolog 0.0035 0.0005 0.0007
Schistosoma mansoni hypothetical protein 0.0035 0.0005 0.0007
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0071 0.0101
Schistosoma mansoni tyrosine kinase 0.0082 0.0276 0.0392
Brugia malayi SH2 domain containing protein 0.0035 0.0005 0.0007
Echinococcus multilocularis tyrosine protein kinase shark 0.0048 0.0076 0.0108
Schistosoma mansoni suppressor of cytokine signaling 0.0035 0.0005 0.0007
Onchocerca volvulus 0.1254 0.7045 1
Brugia malayi SH2 domain containing protein 0.0035 0.0005 0.0007
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0035 0.0005 0.0007
Echinococcus multilocularis dihydrofolate reductase 0.0511 0.2754 0.3909
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Echinococcus granulosus hypothetical protein 0.0035 0.0005 0.0007
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0082 0.0276 0.0392
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0082 0.0276 0.0392
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0048 0.0076 0.0108
Entamoeba histolytica SH2 domain containing protein 0.0035 0.0005 0.0668
Brugia malayi Peripheral plasma membrane protein CASK 0.0041 0.0037 0.0052
Echinococcus granulosus SH2 motif 0.0035 0.0005 0.0007
Brugia malayi Dihydrofolate reductase 0.0511 0.2754 0.3909
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0082 0.0276 0.0392
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1765 1 1
Echinococcus granulosus suppressor of cytokine signaling 7 0.0035 0.0005 0.0007
Echinococcus multilocularis 0.0035 0.0005 0.0007
Onchocerca volvulus 0.0035 0.0005 0.0007
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Echinococcus granulosus tyrosine protein kinase Srms 0.0048 0.0076 0.0108
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Schistosoma mansoni tyrosine kinase 0.0082 0.0276 0.0392
Onchocerca volvulus 0.0035 0.0005 0.0007
Brugia malayi SH2 domain containing protein 0.0048 0.0076 0.0108
Loa Loa (eye worm) hypothetical protein 0.0048 0.0076 0.0108
Brugia malayi hypothetical protein 0.0035 0.0005 0.0007
Echinococcus multilocularis SH2 motif 0.0035 0.0005 0.0007
Loa Loa (eye worm) TK/FER protein kinase 0.0048 0.0076 0.0108
Schistosoma mansoni tyrosine-protein kinase zap-70 0.0035 0.0005 0.0007
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0082 0.0276 0.0392
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0082 0.0276 0.0392
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.1132 0.6342 0.9001
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1765 1 1
Brugia malayi dihydrofolate reductase family protein 0.0511 0.2754 0.3909
Schistosoma mansoni hypothetical protein 0.0035 0.0005 0.0007
Loa Loa (eye worm) SH2 domain-containing protein 0.0035 0.0005 0.0007
Echinococcus granulosus mitogen activated protein kinase 11 0.1132 0.6342 0.9001
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0082 0.0276 0.0392
Schistosoma mansoni tensin 0.0035 0.0005 0.0007
Onchocerca volvulus 0.0048 0.0076 0.0108
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0035 0.0005 0.0007
Mycobacterium tuberculosis Hypothetical protein 0.0596 0.3247 0.1148
Loa Loa (eye worm) STAT protein 0.0035 0.0005 0.0007
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0035 0.0005 0.0007
Loa Loa (eye worm) TK/FER protein kinase 0.0048 0.0076 0.0108
Brugia malayi Variant SH3 domain containing protein 0.007 0.0205 0.0291
Brugia malayi thymidylate synthase 0.1254 0.7045 1
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0035 0.0005 0.0007
Echinococcus granulosus tyrosine protein kinase Blk 0.0048 0.0076 0.0108
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0082 0.0276 0.0392
Echinococcus multilocularis mitogen activated protein kinase 11 0.1132 0.6342 0.9001
Schistosoma mansoni vav2 0.0035 0.0005 0.0007
Echinococcus granulosus SHC transforming protein 3 0.0035 0.0005 0.0007
Brugia malayi SH2 domain containing protein 0.0035 0.0005 0.0007
Schistosoma mansoni shc transforming protein 0.0035 0.0005 0.0007
Echinococcus granulosus tyrosine protein kinase Src64B 0.0082 0.0276 0.0392
Schistosoma mansoni tyrosine kinase 0.0082 0.0276 0.0392
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0082 0.0276 0.0392
Brugia malayi SH2 domain containing protein 0.0035 0.0005 0.0007
Brugia malayi STAT protein, DNA binding domain containing protein 0.0035 0.0005 0.0007
Loa Loa (eye worm) TK/FER protein kinase 0.0048 0.0076 0.0108
Loa Loa (eye worm) hypothetical protein 0.0035 0.0005 0.0007
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0082 0.0276 0.0392
Echinococcus granulosus expressed conserved protein 0.0035 0.0005 0.0007
Loa Loa (eye worm) guanylate kinase 0.0041 0.0037 0.0052
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0035 0.0005 0.0007

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 56 uM Inhibition of prostate cancer (PC-3) cell proliferation ChEMBL. 15317457
IC50 (functional) = 56 uM Inhibition of prostate cancer (PC-3) cell proliferation ChEMBL. 15317457

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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