Detailed information for compound 1473691

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 592.64 | Formula: C31H36N4O8
  • H donors: 6 H acceptors: 7 LogP: 0.78 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 3
  • SMILES: COc1cc(ccc1NC(=O)Nc1ccccc1C)CC(=O)NCC(=O)N(Cc1ccc(c(c1)CO)CO)CCC(=O)O
  • InChi: 1S/C31H36N4O8/c1-20-5-3-4-6-25(20)33-31(42)34-26-10-8-21(14-27(26)43-2)15-28(38)32-16-29(39)35(12-11-30(40)41)17-22-7-9-23(18-36)24(13-22)19-37/h3-10,13-14,36-37H,11-12,15-19H2,1-2H3,(H,32,38)(H,40,41)(H2,33,34,42)
  • InChiKey: AKSICDDPRTUYOD-UHFFFAOYSA-N  


Substructure search Similarity search

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
Plasmodium falciparum dihydroorotate dehydrogenase 0.0904 1 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0904 1 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0904 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0076 0.0066
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0345 0.0271
Echinococcus multilocularis protein patched 0.0041 0.0279 0.0081
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0076 0.0066
Brugia malayi Phospholipase A2 family protein 0.0099 0.0931 0.0862
Mycobacterium ulcerans hypothetical protein 0.0023 0.0076 0.0066
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.0895 0.0825
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0789 0.8701 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0904 1 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0011 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0353 0.3793 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.0912 0.0736
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.0895 0.0806
Brugia malayi CHE-14 protein 0.0041 0.0279 0.0205
Onchocerca volvulus 0.0047 0.0345 0.3142
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0274
Schistosoma mansoni hypothetical protein 0.0047 0.0345 0.0158
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0353 0.3793 1
Onchocerca volvulus Phospholipase A2 homolog 0.0099 0.0931 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0353 0.3793 0.3745
Echinococcus granulosus survival motor neuron protein 1 0.023 0.2407 0.6132
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0353 0.3793 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0895 0.3691
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0904 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0076 0.0066
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0353 0.3793 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0363 0.1469
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.0895 0.1911
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0904 1 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0076 0.0066
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0904 1 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0279 0.0081
Entamoeba histolytica hypothetical protein 0.0035 0.0211 0.0362
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0011 0.0011
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0353 0.3793 0.4219
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.2407 0.2587
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0279 0.0192
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0353 0.3793 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0353 0.3793 0.4219
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0904 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.0211 0.0021
Entamoeba histolytica hypothetical protein 0.0035 0.0211 0.0362
Schistosoma mansoni patched 1 0.0041 0.0279 0.0091
Loa Loa (eye worm) hypothetical protein 0.0033 0.019 0.0748
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0353 0.3793 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0904 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0353 0.3793 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0076 0.0066
Entamoeba histolytica hypothetical protein 0.0035 0.0211 0.0362
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.1358 0.3203
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0211 0.0021
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.019 0.0114
Loa Loa (eye worm) hypothetical protein 0.0099 0.0931 0.3842
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0279 0.1122
Schistosoma mansoni hypothetical protein 0.004 0.0263 0.0074
Schistosoma mansoni hypothetical protein 0.004 0.0263 0.0074
Loa Loa (eye worm) hypothetical protein 0.005 0.0384 0.1556
Onchocerca volvulus Phospholipase A2 homolog 0.0099 0.0931 1
Entamoeba histolytica hypothetical protein 0.0035 0.0211 0.0362
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0904 1 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.1358 0.1351
Echinococcus multilocularis expressed conserved protein 0.009 0.083 0.0729
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0353 0.3793 1
Brugia malayi hypothetical protein 0.0035 0.0211 0.0135
Schistosoma mansoni hypothetical protein 0.004 0.0263 0.0074
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0363 0.0289
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0904 1 1
Brugia malayi hypothetical protein 0.023 0.2407 0.2349
Schistosoma mansoni hypothetical protein 0.004 0.0263 0.0074
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0274
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0274
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0904 1 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.0895 0.2203
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0363 0.0289
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0076 0.0066
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0279 0.0192
Echinococcus granulosus expressed conserved protein 0.009 0.083 0.1728
Echinococcus multilocularis protein dispatched 1 0.0047 0.0345 0.0158
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0353 0.3793 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0904 1 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0076 0.0066
Schistosoma mansoni survival motor neuron protein 0.0047 0.0345 0.0158
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0099 0.0931 0.3842
Loa Loa (eye worm) hypothetical protein 0.0041 0.0279 0.1122
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0363 0.1469
Loa Loa (eye worm) hypothetical protein 0.023 0.2407 1
Leishmania major dihydroorotate dehydrogenase 0.0904 1 1

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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