Detailed information for compound 920253

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 739.9 | Formula: C42H53N5O7
  • H donors: 6 H acceptors: 7 LogP: 8.29 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCCCCCCCCOc1ccc(cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccc(cc1)O)Cc1c[nH]cn1
  • InChi: 1S/C42H53N5O7/c1-2-3-4-5-6-7-8-9-13-24-54-35-22-18-32(19-23-35)39(49)45-37(27-33-28-43-29-44-33)41(51)46-36(25-31-16-20-34(48)21-17-31)40(50)47-38(42(52)53)26-30-14-11-10-12-15-30/h10-12,14-23,28-29,36-38,48H,2-9,13,24-27H2,1H3,(H,43,44)(H,45,49)(H,46,51)(H,47,50)(H,52,53)/t36-,37-,38-/m0/s1
  • InChiKey: URQWPAIEAAFAPW-QXUSSCGESA-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
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0285 0.1515 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0107 0.0409 0.07
Loa Loa (eye worm) hypothetical protein 0.0075 0.0209 0.0035
Schistosoma mansoni hypothetical protein 0.1024 0.6104 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0474 0.2691 0.2545
Echinococcus multilocularis neuropeptide s receptor 0.0933 0.5543 0.5454
Onchocerca volvulus 0.1024 0.6104 1
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.0196 0.1047
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0474 0.2691 0.4833
Echinococcus multilocularis geminin 0.018 0.0864 0.0681
Echinococcus granulosus transcription factor btf3 0.0073 0.0196 0.0313
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0474 0.2691 0.2545
Loa Loa (eye worm) hypothetical protein 0.04 0.2228 0.3448
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0075 0.0209 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0311 0.1674 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0474 0.2691 0.4231
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0311 0.1674 1
Schistosoma mansoni transcription factor btf3 0.0073 0.0196 0.0013
Echinococcus granulosus Endonuclease G 0.0285 0.1515 0.2703
Loa Loa (eye worm) hypothetical protein 0.0474 0.2691 0.4231
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0075 0.0209 0.0336
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0474 0.2691 0.2545
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0075 0.0209 0.1247
Brugia malayi Thrombospondin type 1 domain containing protein 0.1024 0.6104 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.1024 0.6104 1
Schistosoma mansoni hypothetical protein 0.0075 0.0209 0.0035
Echinococcus granulosus neuropeptide s receptor 0.0933 0.5543 1
Echinococcus granulosus neuropeptide receptor A26 0.0933 0.5543 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0107 0.0409 0.0218
Loa Loa (eye worm) hypothetical protein 0.0075 0.0209 0.0035
Loa Loa (eye worm) hypothetical protein 0.0149 0.0672 0.0818
Trypanosoma brucei endonuclease G, putative 0.0285 0.1515 1
Loa Loa (eye worm) hypothetical protein 0.0474 0.2691 0.4231
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.0196 0.1047
Trypanosoma brucei endonuclease G, putative 0.0285 0.1515 1
Brugia malayi hypothetical protein 0.0075 0.0209 0.0035
Echinococcus multilocularis transferase 0.0075 0.0209 0.0013
Loa Loa (eye worm) acetyltransferase 0.0152 0.0689 0.0847
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 0.1674 1
Brugia malayi AEL166Cp 0.0075 0.0209 0.0035
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0152 0.0689 0.0847
Echinococcus granulosus geminin 0.018 0.0864 0.1523
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0474 0.2691 0.4231
Treponema pallidum fructose-bisphosphate aldolase 0.0311 0.1674 0.5
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0285 0.1515 1
Loa Loa (eye worm) hypothetical protein 0.0474 0.2691 0.4231
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 0.1674 1
Echinococcus multilocularis neuropeptide receptor A26 0.0933 0.5543 0.5454
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.0409 0.0374
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0075 0.0209 0.0336
Onchocerca volvulus 0.0474 0.2691 0.4211
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0107 0.0409 0.0218
Loa Loa (eye worm) hypothetical protein 0.0075 0.0209 0.0035
Leishmania major endonuclease G, putative 0.0285 0.1515 1
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.0075 0.0209 0.0013
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.0075 0.0209 0.0035
Echinococcus multilocularis ectonucleotide 0.04 0.2228 0.2072
Schistosoma mansoni hypothetical protein 0.0075 0.0209 0.0035
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.0409 0.0374
Leishmania major ethanolamine phosphotransferase, putative 0.0075 0.0209 0.0097
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0474 0.2691 0.4231
Toxoplasma gondii NAC domain-containing protein 0.0073 0.0196 0.1159
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.0409 0.0374
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.0196 0.1047
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0474 0.2691 0.4231
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.04 0.2228 0.3994
Brugia malayi endonuclease G, mitochondrial precursor 0.0285 0.1515 0.2243
Brugia malayi beta-NAC-like protein 0.0073 0.0196 0.0013
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0152 0.0688 1
Loa Loa (eye worm) ICD-1 protein 0.0073 0.0196 0.0013
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0474 0.2691 0.4833
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 0.1674 1
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0075 0.0209 0.0035
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0285 0.1515 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 0.1674 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0474 0.2691 0.4833
Toxoplasma gondii melibiase subfamily protein 0.0107 0.0409 0.2588
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0075 0.0209 0.0013
Entamoeba histolytica hypothetical protein 0.0073 0.0196 0.1171
Onchocerca volvulus 0.0149 0.0672 0.0786
Schistosoma mansoni hypothetical protein 0.018 0.0864 0.1142
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0152 0.0688 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0209 0.0035
Echinococcus granulosus histone acetyltransferase KAT2B 0.0148 0.0663 0.1159
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0075 0.0209 0.1247
Brugia malayi hypothetical protein 0.0149 0.0672 0.0818
Giardia lamblia Fructose-bisphosphate aldolase 0.0311 0.1674 1
Echinococcus granulosus transferase 0.0075 0.0209 0.0336
Schistosoma mansoni hypothetical protein 0.0075 0.0209 0.0035
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0474 0.2691 0.2545
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0474 0.2691 0.4833
Schistosoma mansoni hypothetical protein 0.018 0.0864 0.1142
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0075 0.0209 0.0013
Echinococcus multilocularis Alkaline phosphatase, core domain 0.0075 0.0209 0.0013
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0474 0.2691 0.4833
Entamoeba histolytica transcription factor BTF3, putative 0.0073 0.0196 0.1171
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0474 0.2691 0.2545
Plasmodium vivax basic transcription factor 3b, putative 0.0073 0.0196 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 0.1674 1
Trypanosoma cruzi endonuclease G, putative 0.0285 0.1515 1
Schistosoma mansoni hypothetical protein 0.0075 0.0209 0.0035
Trypanosoma cruzi endonuclease G, putative 0.0285 0.1515 1
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0474 0.2691 0.4231
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0107 0.0409 0.0374
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.0075 0.0209 0.0013
Trypanosoma brucei endonuclease G, putative 0.0285 0.1515 1
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0285 0.1515 1
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.0075 0.0209 0.0097
Schistosoma mansoni endonuclease related 0.0285 0.1515 0.2243
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 0.1674 1
Plasmodium falciparum basic transcription factor 3b, putative 0.0073 0.0196 0.9388
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0152 0.0689 0.0503
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0071 0.0188 0.0999
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0075 0.0209 0.1247
Echinococcus multilocularis Endonuclease G 0.0285 0.1515 0.1345
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 0.1674 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.04 0.2228 0.2072
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0311 0.1674 1
Brugia malayi hypothetical protein 0.0075 0.0209 0.0035
Onchocerca volvulus 0.0474 0.2691 0.4211
Echinococcus granulosus ectonucleotide 0.04 0.2228 0.3994
Brugia malayi acetyltransferase, GNAT family protein 0.0152 0.0689 0.0847
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0075 0.0209 0.0035
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0474 0.2691 0.2545
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0152 0.0688 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.
 
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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