Detailed information for compound 1340942

Basic information

Technical information
  • TDR Targets ID: 1340942
  • Name: (E)-2-(1H-benzimidazol-2-yl)-3-[2-(4-tert-but ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]p rop-2-enenitrile
  • MW: 461.515 | Formula: C28H23N5O2
  • H donors: 1 H acceptors: 3 LogP: 4.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\c1c(Oc2ccc(cc2)C(C)(C)C)nc2n(c1=O)cccc2)/c1nc2c([nH]1)cccc2
  • InChi: 1S/C28H23N5O2/c1-28(2,3)19-11-13-20(14-12-19)35-26-21(27(34)33-15-7-6-10-24(33)32-26)16-18(17-29)25-30-22-8-4-5-9-23(22)31-25/h4-16H,1-3H3,(H,30,31)/b18-16+
  • InChiKey: UQUGFARTVWSTCN-FBMGVBCBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(1H-benzimidazol-2-yl)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
  • 2-(1H-benzimidazol-2-yl)-3-[2-(4-tert-butylphenoxy)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
  • (E)-2-(1H-benzimidazol-2-yl)-3-[2-(4-tert-butylphenoxy)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
  • 2-(1H-benzimidazol-2-yl)-3-[2-(4-tert-butylphenoxy)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]prop-2-enenitrile
  • (E)-2-(1H-benzimidazol-2-yl)-3-[2-(4-tert-butylphenoxy)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]prop-2-enenitrile
  • 2-(1H-benzimidazol-2-yl)-3-[2-(4-tert-butylphenoxy)-4-keto-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile
  • (E)-2-(1H-benzimidazol-2-yl)-3-[2-(4-tert-butylphenoxy)-4-keto-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile
  • NCGC00101359-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens mechanistic target of rapamycin (serine/threonine kinase) Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Toxoplasma gondii target of rapamycin (TOR), putative Get druggable targets OG5_127212 All targets in OG5_127212
Neospora caninum Phosphatidylinositol 3-kinase tor2, related Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania mexicana phosphatidylinositol 3-kinase (tor2)-like protein Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans frameshifted from upsteam TOR2 CDS (CaP19.9461) Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Giardia lamblia GTOR Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K07203 FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans frameshifted from upstream TOR2 CDS (CaP19.1905) Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.3227 1
Brugia malayi RNA binding protein 0.0076 0.4902 0.4628
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.1881 0.5829
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.1346 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0235 0.0729
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.1072 0.207
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.051 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.051 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2179 0.6753
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2179 0.6753
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0023 0.0837 0.1204
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.3227 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.239 0.7408
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4902 0.4902
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2179 0.6753
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4902 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.239 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2179 0.6753
Trypanosoma cruzi target of rapamycin kinase 3 0.0043 0.2394 0.6934
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.1343 0.4161
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.2394 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.1557 0.4826
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.3227 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.3227 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.239 0.7408
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.3227 0.3227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.1343 0.4161
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.2179 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.051 0.1579
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4902 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.3227 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.3227 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.1581 0.4901
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.3227 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.3227 0.5
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.3227 0.6187
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4902 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.3227 0.6187
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4902 0.4628
Echinococcus granulosus tar DNA binding protein 0.0076 0.4902 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.1346 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.1793 0.5555
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.1557 0.4826
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2179 0.6753
Brugia malayi TAR-binding protein 0.0076 0.4902 0.4628
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0043 0.2394 0.6934
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.3227 0.5
Giardia lamblia GTOR 0.0054 0.3227 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.4902 0.4902
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.051 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.1581 0.4901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.239 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.1346 0.4171
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.051 0.051
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4902 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4902 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.051 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.3227 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4902 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.239 0.7408
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4902 0.4902
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2179 0.6753
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.2629 0.8147
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.3227 0.6187
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.3227 0.2863
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.1346 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.1343 0.4161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.1581 0.4901
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.3227 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2179 0.6753

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9309 uM PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID504465] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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