Detailed information for compound 1626297

Basic information

Technical information
  • TDR Targets ID: 1626297
  • Name: (8-8a),(8'-8'a)-tetradehydroisocalycanthine 3 'a(R),3'a(R)
  • MW: 342.437 | Formula: C22H22N4
  • H donors: 0 H acceptors: 0 LogP: 1.81 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CC[C@@]23C1=Nc1ccccc1[C@@]13CCN(C1=Nc1c2cccc1)C
  • InChi: 1S/C22H22N4/c1-25-13-11-21-15-7-3-6-10-18(15)24-20-22(21,12-14-26(20)2)16-8-4-5-9-17(16)23-19(21)25/h3-10H,11-14H2,1-2H3/t21-,22-/m0/s1
  • InChiKey: SNXAFBQZJGRMKH-VXKWHMMOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NSC707150
  • NCI60_038107

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 Src42A 0.003 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.047 0.0479
Loa Loa (eye worm) hypothetical protein 0.0038 0.0337 0.0613
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Schistosoma mansoni suppressor of cytokine signaling 0.0013 0.0005 0.0005
Brugia malayi Variant SH3 domain containing protein 0.0021 0.0105 0.0193
Brugia malayi Tensin 0.0013 0.0005 0.0008
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0013 0.0005 0.0005
Brugia malayi SH2 domain containing protein 0.0013 0.0005 0.0008
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0013 0.0005 0.0005
Loa Loa (eye worm) TK/FER protein kinase 0.0017 0.0056 0.0103
Brugia malayi Protein kinase domain containing protein 0.0017 0.0056 0.0104
Entamoeba histolytica hypothetical protein 0.002 0.0101 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0017 0.0056 0.0056
Brugia malayi Protein kinase domain containing protein 0.0017 0.0056 0.0104
Echinococcus granulosus tyrosine protein kinase ABL1 0.0017 0.0056 0.0056
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0013 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0013 0.0005 0.0005
Brugia malayi SH2 domain containing protein 0.0013 0.0005 0.0008
Onchocerca volvulus 0.0013 0.0005 0.0812
Echinococcus multilocularis N chimaerin 0.0013 0.0005 0.0005
Brugia malayi putative malonyl-CoA decarboxylase 0.0409 0.5448 1
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0409 0.5448 0.5
Echinococcus granulosus suppressor of cytokine signaling 6 0.0013 0.0005 0.0005
Brugia malayi SH2 domain containing protein 0.0013 0.0005 0.0008
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0013 0.0005 0.0008
Echinococcus multilocularis tyrosine kinase 0.0017 0.0056 0.0056
Brugia malayi Tyrosine-protein kinase abl-1 0.003 0.0237 0.0434
Brugia malayi Sex muscle abnormal protein 5 0.0027 0.0185 0.0339
Echinococcus multilocularis NCK adaptor protein 0.0027 0.0185 0.0185
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0161 0.2031 1
Brugia malayi cytokine inducible SH2-containing protein 5 0.0013 0.0005 0.0008
Echinococcus multilocularis tyrosine protein kinase Blk 0.0017 0.0056 0.0056
Schistosoma mansoni tyrosine kinase 0.003 0.0237 0.0241
Echinococcus granulosus suppressor of cytokine signaling 7 0.0013 0.0005 0.0005
Schistosoma mansoni growth factor receptor-bound protein 0.0027 0.0185 0.0188
Brugia malayi SH2 domain containing protein 0.0013 0.0005 0.0008
Loa Loa (eye worm) TK/FER protein kinase 0.0017 0.0056 0.0103
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0377 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0413 0.5501 0.5602
Brugia malayi SH2 domain containing protein 0.0017 0.0056 0.0104
Schistosoma mansoni tensin 0.0013 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Onchocerca volvulus 0.0013 0.0005 0.0812
Echinococcus granulosus hypothetical protein 0.0013 0.0005 0.0005
Echinococcus granulosus growth factor receptor bound protein 2 0.0027 0.0185 0.0185
Onchocerca volvulus 0.0013 0.0005 0.0812
Echinococcus granulosus tyrosine protein kinase Srms 0.0017 0.0056 0.0056
Echinococcus multilocularis growth factor receptor bound protein 2 0.0027 0.0185 0.0185
Echinococcus multilocularis SH2 domain containing protein 7 0.0013 0.0005 0.0005
Echinococcus granulosus tyrosine protein kinase Blk 0.0017 0.0056 0.0056
Echinococcus granulosus tyrosine protein kinase Fyn 0.003 0.0237 0.0237
Schistosoma mansoni serine/threonine protein kinase 0.0017 0.0052 0.0053
Loa Loa (eye worm) SRC-1 0.003 0.0237 0.043
Echinococcus multilocularis tyrosine protein kinase Fgr 0.003 0.0237 0.0237
Echinococcus multilocularis tyrosine protein kinase Srms 0.0017 0.0056 0.0056
Brugia malayi SH2 domain containing protein 0.0017 0.0056 0.0104
Echinococcus multilocularis c src tyrosine kinase 0.003 0.0237 0.0237
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0017 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Echinococcus multilocularis SH2 domain containing adapter protein F 0.0013 0.0005 0.0005
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.047 0.0479
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0017 0.0056 0.0056
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0043 0.0416 0.0763
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Echinococcus granulosus c src tyrosine kinase 0.003 0.0237 0.0237
Brugia malayi hypothetical protein 0.0013 0.0005 0.0008
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0027 0.0185 0.0336
Echinococcus granulosus N chimaerin 0.0013 0.0005 0.0005
Loa Loa (eye worm) TK/FER protein kinase 0.0017 0.0056 0.0103
Loa Loa (eye worm) TK/FER protein kinase 0.0017 0.0056 0.0103
Echinococcus granulosus SH2 motif 0.0013 0.0005 0.0005
Echinococcus granulosus tyrosine kinase 0.0017 0.0056 0.0056
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0413 0.5501 0.5602
Onchocerca volvulus 0.0017 0.0056 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.003 0.0237 0.0237
Loa Loa (eye worm) cytokine inducible SH2-containing protein 5 0.0013 0.0005 0.0008
Echinococcus multilocularis hormone sensitive lipase 0.0413 0.5501 0.5501
Loa Loa (eye worm) TK/ABL protein kinase 0.0017 0.0056 0.0103
Schistosoma mansoni tyrosine kinase 0.003 0.0237 0.0241
Echinococcus granulosus tensin 0.0013 0.0005 0.0005
Schistosoma mansoni tyrosine-protein kinase zap-70 0.0013 0.0005 0.0005
Echinococcus multilocularis SH2 motif 0.0013 0.0005 0.0005
Echinococcus granulosus NCK adaptor protein 0.0027 0.0185 0.0185
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0741 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0377 1
Brugia malayi Variant SH3 domain containing protein 0.0013 0.0005 0.0008
Brugia malayi hypothetical protein 0.0017 0.0056 0.0104
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0013 0.0005 0.0005
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0013 0.0005 0.0005
Schistosoma mansoni tensin 0.0013 0.0005 0.0005
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0013 0.0005 0.0005
Brugia malayi Variant SH3 domain containing protein 0.0027 0.0185 0.0339
Brugia malayi Protein kinase domain containing protein 0.0017 0.0056 0.0104
Loa Loa (eye worm) SH2 domain-containing protein 0.0013 0.0005 0.0008
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0013 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Schistosoma mansoni tyrosine kinase 0.0017 0.0056 0.0057
Echinococcus multilocularis 0.0013 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0027 0.0185 0.0336
Echinococcus multilocularis tyrosine protein kinase shark 0.0017 0.0056 0.0056
Echinococcus multilocularis SHC transforming protein 3 0.0013 0.0005 0.0005
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0013 0.0005 0.0455
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Echinococcus granulosus SH2 motif 0.0013 0.0005 0.0005
Schistosoma mansoni tyrosine kinase 0.003 0.0237 0.0241
Echinococcus granulosus SH2 domain containing protein 7 0.0013 0.0005 0.0005
Onchocerca volvulus 0.0013 0.0005 0.0812
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Echinococcus granulosus tyrosine kinase 0.0017 0.0056 0.0056
Onchocerca volvulus Suppressor of cytokine signaling 7 homolog 0.0013 0.0005 0.0812
Brugia malayi SH2 domain containing protein 0.0013 0.0005 0.0008
Onchocerca volvulus 0.0017 0.0056 1
Schistosoma mansoni growth factor receptor-bound protein 0.0027 0.0185 0.0188
Onchocerca volvulus 0.0017 0.0056 1
Schistosoma mansoni adapter molecule crk 0.0027 0.0185 0.0188
Echinococcus multilocularis SH2 motif 0.0013 0.0005 0.0005
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0013 0.0005 0.0008
Echinococcus multilocularis tyrosine protein kinase Abl 0.003 0.0237 0.0237
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.0416 0.0756
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0013 0.0005 0.0008
Schistosoma mansoni hypothetical protein 0.0013 0.0005 0.0005
Entamoeba histolytica SH2 domain containing protein 0.0013 0.0005 0.0455
Echinococcus multilocularis tyrosine protein kinase Fyn 0.003 0.0237 0.0237
Brugia malayi Protein kinase domain containing protein 0.0017 0.0056 0.0104
Schistosoma mansoni SH2A 0.0013 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0017 0.0056 0.0103
Echinococcus granulosus tyrosine protein kinase Lyn 0.003 0.0237 0.0237
Echinococcus multilocularis suppressor of cytokine signaling 6 0.0013 0.0005 0.0005
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0017 0.0056 0.0056
Echinococcus multilocularis signal transduction protein lnk realted 0.0013 0.0005 0.0005
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.003 0.0237 0.0237
Echinococcus granulosus hormone sensitive lipase 0.0413 0.5501 0.5501
Schistosoma mansoni shc transforming protein 0.0013 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0409 0.5448 0.9904
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0043 0.0416 0.0416
Onchocerca volvulus 0.0017 0.0056 1
Onchocerca volvulus 0.0013 0.0005 0.0812
Brugia malayi protein-tyrosine kinase 0.0017 0.0056 0.0104
Brugia malayi SRC-1 0.003 0.0237 0.0434
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0013 0.0005 0.0005
Echinococcus granulosus tyrosine protein kinase Fyn 0.003 0.0237 0.0237
Schistosoma mansoni tyrosine kinase 0.0728 0.982 1
Brugia malayi tRNA modification GTPase TrmE family protein 0.0013 0.0005 0.0008
Echinococcus multilocularis SH2 motif 0.0013 0.0005 0.0005
Echinococcus multilocularis tyrosine protein kinase Fyn 0.003 0.0237 0.0237
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0013 0.0005 0.0005
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0013 0.0005 0.0005
Loa Loa (eye worm) TK/FER protein kinase 0.0017 0.0056 0.0103
Echinococcus multilocularis tyrosine protein kinase Src64B 0.003 0.0237 0.0237
Echinococcus granulosus signal transduction protein lnk realted 0.0013 0.0005 0.0005
Onchocerca volvulus Suppressor of cytokine signaling at 36E homolog 0.0013 0.0005 0.0812
Entamoeba histolytica protein kinase, putative 0.0013 0.0005 0.0455
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.003 0.0237 0.0237
Brugia malayi Protein kinase domain containing protein 0.0017 0.0056 0.0104
Schistosoma mansoni tyrosine kinase 0.003 0.0237 0.0241
Loa Loa (eye worm) SH2 domain-containing protein 0.0013 0.0005 0.0008
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.003 0.0237 0.0237
Onchocerca volvulus 0.0017 0.0056 1
Loa Loa (eye worm) TK/FER protein kinase 0.0017 0.0056 0.0103
Echinococcus multilocularis tensin 0.0013 0.0005 0.0005
Echinococcus multilocularis arf GAP with SH3 domain, ANK repeat and PH 0.002 0.0101 0.0101
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.003 0.0237 0.0237
Loa Loa (eye worm) TK/FER protein kinase 0.0017 0.0056 0.0103
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0161 0.2031 1
Loa Loa (eye worm) TK protein kinase 0.0017 0.0056 0.0103
Schistosoma mansoni development and differentiation-enhancing factor ddef 0.002 0.0101 0.0103
Echinococcus granulosus tyrosine protein kinase Src42A 0.0013 0.0005 0.0005
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0027 0.0185 0.0336
Brugia malayi SH2 domain containing protein 0.0013 0.0005 0.0008
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0017 0.0056 0.5606
Schistosoma mansoni nck2/grb4 0.0027 0.0185 0.0188
Echinococcus granulosus expressed conserved protein 0.0013 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0021 0.0105 0.0191
Echinococcus granulosus tensin C1 domain containing phosphatase 0.0013 0.0005 0.0005
Echinococcus multilocularis tensin 0.0013 0.0005 0.0005
Echinococcus granulosus SH2 domain containing adapter protein F 0.0013 0.0005 0.0005
Onchocerca volvulus 0.0013 0.0005 0.0812
Brugia malayi Variant SH3 domain containing protein 0.0027 0.0185 0.0339
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0413 0.5501 0.5602
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0013 0.0005 0.0005
Schistosoma mansoni tensin 0.0013 0.0005 0.0005
Leishmania major malonyl-coa decarboxylase-like protein 0.0161 0.2031 1
Brugia malayi SH2 domain containing protein 0.0013 0.0005 0.0008
Loa Loa (eye worm) STAT protein 0.0013 0.0005 0.0008
Brugia malayi STAT protein, DNA binding domain containing protein 0.0013 0.0005 0.0008
Echinococcus multilocularis tyrosine protein kinase Fyn 0.003 0.0237 0.0237
Onchocerca volvulus 0.0017 0.0056 1
Schistosoma mansoni tensin-related 0.0013 0.0005 0.0005
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0043 0.0416 0.0416
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0021 0.0105 0.0191
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.003 0.0237 0.0237
Schistosoma mansoni signal transduction protein lnk-related 0.0013 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Loa Loa (eye worm) TK/FER protein kinase 0.0017 0.0056 0.0103
Loa Loa (eye worm) TK/FER protein kinase 0.0017 0.0056 0.0103
Echinococcus granulosus tyrosine protein kinase shark 0.0017 0.0056 0.0056
Echinococcus granulosus arf GAP with SH3 domain ANK repeat and PH 0.002 0.0101 0.0101
Schistosoma mansoni GTPase activating protein 0.0013 0.0005 0.0005
Echinococcus multilocularis suppressor of cytokine signaling 7 0.0013 0.0005 0.0005
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0017 0.0056 0.0056
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0013 0.0005 0.0005
Brugia malayi RhoGAP domain containing protein 0.0013 0.0005 0.0008
Schistosoma mansoni suppressor of cytokine signaling 0.0013 0.0005 0.0005
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.003 0.0237 0.0241
Schistosoma mansoni tensin-related 0.0013 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0413 0.5501 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0027 0.0185 0.0188
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0013 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0161 0.2031 1
Loa Loa (eye worm) SH2 domain-containing protein 0.0013 0.0005 0.0008
Echinococcus granulosus tyrosine protein kinase Fyn 0.003 0.0237 0.0237
Echinococcus multilocularis tyrosine protein kinase Src42A 0.003 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0013 0.0005 0.0008
Loa Loa (eye worm) TK/FER protein kinase 0.0017 0.0056 0.0103
Schistosoma mansoni vav2 0.0021 0.0105 0.0107
Echinococcus granulosus SHC transforming protein 3 0.0013 0.0005 0.0005

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) 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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