Detailed information for compound 1719915

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 816.074 | Formula: C42H77N3O12
  • H donors: 3 H acceptors: 4 LogP: 3.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N/C(C)C)/N3C)[C@](C[C@H](N(C[C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)OC
  • InChi: 1S/C42H77N3O12/c1-17-30-42(12,49)34(46)23(4)21-44(13)24(5)19-41(11,51-16)36(57-38-33-29(18-25(6)52-38)45(14)39(56-33)43-22(2)3)26(7)32(27(8)37(48)54-30)55-31-20-40(10,50-15)35(47)28(9)53-31/h22-36,38,46-47,49H,17-21H2,1-16H3/b43-39+/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33+,34+,35-,36+,38-,40+,41+,42+/m0/s1
  • InChiKey: FHBYISUXZBAICW-UVVRMZIJSA-N  

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
Brugia malayi isoleucyl-tRNA synthetase 0.0061 0.0829 1
Echinococcus granulosus Threonyl tRNA synthetase C 0.0054 0.0703 0.8481
Schistosoma mansoni valine-tRNA ligase 0.0022 0.0149 0.18
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0061 0.0829 1
Echinococcus multilocularis leucyl tRNA synthetase 0.0022 0.0149 0.18
Entamoeba histolytica threonyl-tRNA synthetase, putative 0.0047 0.0593 0.653
Echinococcus multilocularis Threonyl tRNA synthetase, C 0.0054 0.0703 0.8481
Onchocerca volvulus 0.0022 0.0149 0.2466
Loa Loa (eye worm) threonyl-tRNA synthetase 0.0054 0.0703 0.8481
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.059 1 1
Wolbachia endosymbiont of Brugia malayi threonyl-tRNA synthetase 0.0047 0.0593 0.3648
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0061 0.0829 1
Schistosoma mansoni threonyl-tRNA synthetase 0.0043 0.0515 0.6205
Leishmania major threonyl-tRNA synthetase, putative 0.0054 0.0703 0.8147
Echinococcus granulosus valyl tRNA synthetase 0.0022 0.0149 0.18
Onchocerca volvulus 0.0048 0.0605 1
Chlamydia trachomatis valine--tRNA ligase 0.0022 0.0149 0.18
Schistosoma mansoni leucyl-tRNA synthetase 0.0022 0.0149 0.18
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.0048 0.0605 0.7296
Chlamydia trachomatis isoleucine--tRNA ligase 0.0061 0.0829 1
Mycobacterium ulcerans valyl-tRNA synthetase 0.0022 0.0149 0.0149
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0092 0.1367 0.1236
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0048 0.0605 0.7296
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0113 0.174 1
Chlamydia trachomatis threonine--tRNA ligase 0.0054 0.0703 0.8481
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0092 0.1367 0.1367
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0061 0.0829 0.5587
Mycobacterium leprae Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase) (ThrRS) (Threonine-tRNA ligase) 0.0047 0.0593 0.0451
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0022 0.0149 0.18
Echinococcus multilocularis valyl tRNA synthetase 0.0022 0.0149 0.18
Echinococcus granulosus valyl tRNA synthetase 0.0022 0.0149 0.18
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0092 0.1367 0.1367
Schistosoma mansoni isoleucine--tRNA ligase 0.0061 0.0829 1
Trypanosoma brucei threonyl-tRNA synthetase, putative 0.0054 0.0703 0.8147
Brugia malayi threonyl-tRNA synthetase, cytoplasmic 0.0054 0.0703 0.8147
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0061 0.0829 0.0829
Loa Loa (eye worm) hypothetical protein 0.0048 0.0605 0.7296
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0061 0.0829 1
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0061 0.0829 1
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0022 0.0149 0.18
Giardia lamblia Threonyl-tRNA synthetase 0.0047 0.0593 0.653
Echinococcus multilocularis valyl tRNA synthetase 0.0022 0.0149 0.18
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0061 0.0829 1
Mycobacterium ulcerans threonyl-tRNA synthetase 0.0047 0.0593 0.0593
Schistosoma mansoni isoleucine--tRNA ligase 0.0061 0.0829 1
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0054 0.0703 0.8481
Giardia lamblia Isoleucyl-tRNA synthetase 0.0061 0.0829 1
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0061 0.0829 0.069
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0054 0.0703 0.8481
Echinococcus multilocularis leucyl tRNA synthetase 0.0022 0.0149 0.18
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0022 0.0149 0.18
Treponema pallidum threonyl-tRNA synthetase 0.0047 0.0593 0.7155
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0022 0.0149 0.18
Treponema pallidum valyl-tRNA synthetase 0.0022 0.0149 0.18
Loa Loa (eye worm) hypothetical protein 0.0022 0.0149 0.18
Mycobacterium tuberculosis Possible DNA glycosylase 0.0092 0.1367 0.1236
Toxoplasma gondii pantoate-beta-alanine ligase 0.059 1 1
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.0061 0.0829 0.069
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0061 0.0829 1
Mycobacterium tuberculosis Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase)(ThrRS) (threonine-tRNA ligase) 0.0047 0.0593 0.0451
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0061 0.0829 1
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0092 0.1367 1
Echinococcus granulosus leucyl tRNA synthetase 0.0022 0.0149 0.18
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0061 0.0829 0.4275
Loa Loa (eye worm) hypothetical protein 0.0061 0.0829 1
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0061 0.0829 1
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0039 0.0456 0.0311
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.059 1 1
Echinococcus granulosus leucyl tRNA synthetase 0.0022 0.0149 0.18
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0092 0.1367 0.1236
Toxoplasma gondii threonyl-tRNA synthetase family protein 0.0047 0.0593 0.0451
Plasmodium falciparum threonine--tRNA ligase 0.0047 0.0593 0.2792
Plasmodium vivax threonine--tRNA ligase, putative 0.0047 0.0593 0.653
Trichomonas vaginalis threonyl-tRNA synthetase, putative 0.0047 0.0593 0.7155
Schistosoma mansoni valine-tRNA ligase 0.0022 0.0149 0.18
Treponema pallidum isoleucyl-tRNA synthetase 0.0061 0.0829 1
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0061 0.0829 1
Leishmania major isoleucyl-tRNA synthetase, putative 0.0061 0.0829 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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