Detailed information for compound 557762

Basic information

Technical information
  • TDR Targets ID: 557762
  • Name: [(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)meth yl-formyl-amino]-3-benzoylsulfanyl-pent-3-eny l] benzoate
  • MW: 490.574 | Formula: C26H26N4O4S
  • H donors: 1 H acceptors: 5 LogP: 3.85 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN(C(=C(SC(=O)c1ccccc1)CCOC(=O)c1ccccc1)C)Cc1cnc(nc1N)C
  • InChi: 1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-
  • InChiKey: AZJUFRDUYTYIHV-NKFKGCMQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • benzoic acid [(Z)-4-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-3-(benzoylthio)pent-3-enyl] ester
  • [(Z)-4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-3-(phenylcarbonylsulfanyl)pent-3-enyl] benzoate
  • benzoic acid [(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-(benzoylthio)pent-3-enyl] ester
  • [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate
  • bentiamine
  • [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-(benzoylsulfanyl)pent-3-enyl] benzoate
  • [(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-(benzoylsulfanyl)pent-3-enyl] benzoate
  • benzoic acid [(Z)-4-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-3-[(oxo-phenylmethyl)thio]pent-3-enyl] ester
  • [(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-3-phenylcarbonylsulfanyl-pent-3-enyl] benzoate
  • 103032-39-9
  • 299-88-7
  • Thiamine, O,S-dibenzoyl-, (6CI)
  • Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propenyl] ester
  • Bentiamina [INN-Spanish]
  • Bentiamine [INN]
  • Bentiaminum [INN-Latin]
  • Benzenecarbothioic acid, S-(2-(((4-amino-2-methyl-5-pyrimidinyl)methyl)formylamino)-1-(2-(benzoyloxy)ethyl)-1-propenyl) ester
  • Benzoic acid, thio-, S-ester with N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide benzoate (ester)
  • CCRIS 1339
  • Dibenzoyl thiamine
  • Dibenzoylthiamine
  • EINECS 206-084-7
  • N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide O,S-dibenzoate
  • O,S-Bis(benzoyl)thiamine disulfide
  • O,S-Dibenzoylthiamine

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 0.0021 0.0121 0.0099
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1118 0.1195
Echinococcus multilocularis musashi 0.0028 0.0394 0.0327
Chlamydia trachomatis DNA ligase 0.0021 0.0121 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.0268 0.0486
Loa Loa (eye worm) hypothetical protein 0.0021 0.0121 0.0099
Loa Loa (eye worm) hypothetical protein 0.0028 0.0394 0.0423
Schistosoma mansoni tar DNA-binding protein 0.0064 0.168 0.1578
Schistosoma mansoni survival motor neuron protein 0.0051 0.1213 0.1105
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0105 0.3207 0.3123
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0049 0.1157 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0093 0.2758 0.3159
Schistosoma mansoni hypothetical protein 0.0043 0.0924 0.0813
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.1106 0.1268
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0093 0.2758 0.3159
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.1106 0.0997
Echinococcus multilocularis tar DNA binding protein 0.0064 0.168 0.1869
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0268 0.0486
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0049 0.1157 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.1157 1
Giardia lamblia Kinase, CMGC MAPK 0.0049 0.1157 1
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0142 0.4548 0.5305
Echinococcus granulosus polycomb protein SCMH1 0.0048 0.1106 0.118
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.1157 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0268 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.2698 0.3156
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.1157 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0121 0.0099
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0769 0.0656
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0142 0.4548 0.5305
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0268 1
Echinococcus granulosus TNFR CD27 30 40 95 cysteine rich region 0.0142 0.4548 0.5305
Entamoeba histolytica hypothetical protein 0.0039 0.0769 0.214
Loa Loa (eye worm) hypothetical protein 0.0048 0.1118 0.1283
Loa Loa (eye worm) hypothetical protein 0.0044 0.0983 0.1122
Echinococcus granulosus lamin dm0 0.0028 0.0394 0.0327
Brugia malayi mbt repeat family protein 0.0048 0.1106 0.118
Loa Loa (eye worm) hypothetical protein 0.0021 0.0121 0.0099
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.168 0.1949
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.1157 1
Brugia malayi intermediate filament protein 0.0028 0.0394 0.0327
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.1157 1
Brugia malayi Protein kinase domain containing protein 0.0093 0.2774 0.3179
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0268 1
Schistosoma mansoni lamin 0.0028 0.0394 0.0276
Schistosoma mansoni hypothetical protein 0.0043 0.0924 0.0813
Brugia malayi Uncoordinated protein 44 0.0093 0.2758 0.3159
Onchocerca volvulus 0.0028 0.0394 0.1034
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1118 0.1195
Onchocerca volvulus 0.0028 0.0394 0.1034
Onchocerca volvulus 0.0051 0.1213 0.4142
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0037 0.139
Brugia malayi Death domain containing protein 0.0093 0.2758 0.3159
Onchocerca volvulus 0.0048 0.1106 0.3735
Brugia malayi MAP kinase sur-1 0.0049 0.1157 0.1242
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0268 0.0486
Echinococcus multilocularis mitogen activated protein kinase 0.0049 0.1157 0.1242
Schistosoma mansoni lamin 0.0028 0.0394 0.0276
Schistosoma mansoni tar DNA-binding protein 0.0064 0.168 0.1578
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0021 0.0121 0.5
Schistosoma mansoni intermediate filament proteins 0.0028 0.0394 0.0276
Loa Loa (eye worm) hypothetical protein 0.0104 0.3148 0.3691
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0048 0.1106 0.3735
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1118 0.1283
Echinococcus multilocularis Niemann Pick C1 protein 0.0148 0.4776 0.5578
Loa Loa (eye worm) RNA binding protein 0.0064 0.168 0.1949
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.1348 0.1471
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2698 0.3088
Echinococcus granulosus netrin receptor unc 5 0.0093 0.2758 0.3159
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0394 0.0423
Echinococcus granulosus mitogen activated protein kinase 0.0049 0.1157 0.1242
Schistosoma mansoni hypothetical protein 0.0033 0.056 0.0445
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.1106 0.0997
Mycobacterium ulcerans hypothetical protein 0.0025 0.0268 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.1213 0.1309
Schistosoma mansoni tar DNA-binding protein 0.0064 0.168 0.1578
Echinococcus multilocularis lamin dm0 0.0028 0.0394 0.0327
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.1106 0.118
Echinococcus multilocularis netrin receptor unc 5 0.0093 0.2758 0.3159
Loa Loa (eye worm) hypothetical protein 0.0025 0.0268 0.0274
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.1106 0.0997
Echinococcus granulosus tar DNA binding protein 0.0064 0.168 0.1869
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0104 0.3148 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0769 0.0776
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0268 1
Onchocerca volvulus 0.0025 0.0268 0.0558
Loa Loa (eye worm) hypothetical protein 0.0093 0.2758 0.3227
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0049 0.1157 0.1329
Echinococcus multilocularis protein dispatched 1 0.0051 0.1213 0.1308
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0394 0.0327
Plasmodium falciparum replication factor C subunit 1, putative 0.0021 0.0121 1
Brugia malayi mbt repeat family protein 0.0048 0.1106 0.118
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.1348 0.1471
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.056 0.0526
Schistosoma mansoni hypothetical protein 0.0039 0.0769 0.0656
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0268 1
Echinococcus granulosus Protein patched homolog 1 0.0044 0.0983 0.1032
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0093 0.2758 0.3227
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0049 0.1157 1
Echinococcus multilocularis protein patched 0.0044 0.0983 0.1032
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.1157 0.1049
Schistosoma mansoni hypothetical protein 0.0051 0.1213 0.1105
Loa Loa (eye worm) hypothetical protein 0.0021 0.0121 0.0099
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2698 0.2608
Entamoeba histolytica hypothetical protein 0.0039 0.0769 0.214
Loa Loa (eye worm) hypothetical protein 0.0054 0.1349 0.1556
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.1157 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0044 0.0983 0.1032
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0268 0.0176
Echinococcus granulosus Ankyrin 0.0093 0.2758 0.3159
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.1106 0.118
Schistosoma mansoni patched 1 0.0044 0.0983 0.0872
Echinococcus granulosus lamin 0.0028 0.0394 0.0327
Loa Loa (eye worm) hypothetical protein 0.0033 0.056 0.0621
Treponema pallidum DNA ligase (lig) 0.0021 0.0121 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0769 0.0776
Schistosoma mansoni hypothetical protein 0.0043 0.0924 0.0813
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0188 0.6255 0.7351
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.168 0.1869
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.1348 0.1471
Brugia malayi TAR-binding protein 0.0064 0.168 0.1869
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0983 0.8314
Loa Loa (eye worm) hypothetical protein 0.0054 0.1348 0.1555
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.1348 0.1471
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2698 0.3088
Schistosoma mansoni hypothetical protein 0.0093 0.2758 0.2669
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.2698 0.3088
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0268 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0394 0.0423
Echinococcus granulosus Niemann Pick C1 protein 0.0104 0.3148 0.3627
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.1348 0.1471
Onchocerca volvulus Netrin receptor homolog 0.0093 0.2758 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.1348 0.1242
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2698 0.2608
Echinococcus multilocularis lamin 0.0028 0.0394 0.0327
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0093 0.2758 0.2669
Echinococcus multilocularis expressed conserved protein 0.0097 0.2918 0.3352
Schistosoma mansoni tar DNA-binding protein 0.0064 0.168 0.1578
Echinococcus granulosus intermediate filament protein 0.0028 0.0394 0.0327
Brugia malayi hypothetical protein 0.0249 0.8466 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.2698 0.2608
Trypanosoma brucei protein kinase, putative 0.0049 0.1157 1
Entamoeba histolytica hypothetical protein 0.0039 0.0769 0.214
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0049 0.1157 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0268 0.0176
Echinococcus granulosus expressed conserved protein 0.0097 0.2918 0.3352
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0268 0.0176
Echinococcus multilocularis Niemann Pick C1 protein 0.0104 0.3148 0.3627
Brugia malayi hypothetical protein 0.0039 0.0769 0.0776
Schistosoma mansoni ankyrin 23/unc44 0.0093 0.2758 0.2669
Schistosoma mansoni tumor necrosis factor receptor related 0.0142 0.4548 0.4481
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0049 0.1157 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.168 0.1578
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0268 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0268 0.0274
Loa Loa (eye worm) hypothetical protein 0.0093 0.2758 0.3227
Loa Loa (eye worm) hypothetical protein 0.0021 0.0121 0.0099
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0044 0.0983 0.1122
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0268 1
Schistosoma mansoni hypothetical protein 0.0043 0.0924 0.0813
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0021 0.0121 0.3627
Loa Loa (eye worm) hypothetical protein 0.0028 0.0375 0.04
Brugia malayi CHE-14 protein 0.0044 0.0983 0.1032
Echinococcus granulosus Niemann Pick C1 protein 0.0148 0.4776 0.5578
Echinococcus multilocularis survival motor neuron protein 1 0.0249 0.8466 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0268 1
Brugia malayi RNA binding protein 0.0064 0.168 0.1869
Echinococcus granulosus survival motor neuron protein 1 0.0249 0.8466 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0104 0.3148 0.3627
Loa Loa (eye worm) hypothetical protein 0.0025 0.0268 0.0274
Entamoeba histolytica hypothetical protein 0.0039 0.0769 0.214
Echinococcus granulosus sterol regulatory element binding protein 0.0044 0.0983 0.1032
Echinococcus multilocularis polycomb protein SCMH1 0.0048 0.1106 0.118
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0142 0.4548 0.5305
Plasmodium vivax replication factor C subunit 1, putative 0.0021 0.0121 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1106 0.1268
Loa Loa (eye worm) MBCTL1 0.0054 0.1348 0.1555
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0188 0.6255 0.7351
Echinococcus multilocularis Ankyrin 0.0093 0.2758 0.3159
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.2698 0.3088
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0049 0.1157 1
Loa Loa (eye worm) hypothetical protein 0.0249 0.8466 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0093 0.2758 0.3159
Echinococcus multilocularis mitogen activated protein kinase 3 0.0049 0.1157 0.1242
Schistosoma mansoni netrin receptor unc5 0.0093 0.2758 0.2669
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.2698 0.3088
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0268 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.168 0.1949
Echinococcus granulosus death domain containing protein 0.0093 0.2758 0.3159
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0268 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0049 0.1157 0.1242

Activities

No activities found for this compound.

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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