Detailed information for compound 1672731

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 839.975 | Formula: C38H71N7NaO10P
  • H donors: 4 H acceptors: 6 LogP: 7.1 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O.CCCCCCCCCCCCCCCCCC(=O)[N-]CC(COP(=O)(OCC[N+](C)(C)C)[O-])OCC.[Na+]
  • InChi: 1S/C28H59N2O6P.C10H13N5O4.Na/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)29-25-27(34-7-2)26-36-37(32,33)35-24-23-30(3,4)5;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;/h27H,6-26H2,1-5H3,(H-,29,31,32,33);3,6-8,16H,2,4H2,1H3,(H,12,17,18);/q;;+1/p-1/t;6-,7+,8+;/m.0./s1
  • InChiKey: XPBPNUDSXFUQBF-MNILNZEFSA-M  


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
Trichomonas vaginalis glutathione reductase, putative 0.0054 0.3888 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0095 1 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0054 0.3888 0.2536
Plasmodium falciparum thioredoxin reductase 0.0054 0.3888 0.2536
Plasmodium falciparum thioredoxin reductase 0.0095 1 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0054 0.3888 0.2536
Loa Loa (eye worm) histone deacetylase 0.004 0.1812 0.1812
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Echinococcus multilocularis histone deacetylase 6 0.0047 0.2735 0.1128
Plasmodium falciparum glutathione reductase 0.0054 0.3888 0.2536
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0054 0.3888 0.2536
Treponema pallidum NADH oxidase 0.0054 0.3888 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0095 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0923 0.0923
Toxoplasma gondii thioredoxin reductase 0.0095 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0054 0.3888 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0054 0.3888 0.5
Echinococcus granulosus histone deacetylase 6 0.0047 0.2735 0.1128
Leishmania major trypanothione reductase 0.0095 1 1
Schistosoma mansoni histone deacetylase hda2 0.0047 0.2735 0.1128
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0054 0.3888 0.2603
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0095 1 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0054 0.3888 0.2536
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0054 0.3888 0.2536
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0054 0.3888 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0054 0.3888 0.2536
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0054 0.3888 0.2536
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0054 0.3888 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0054 0.3888 0.2536
Brugia malayi Histone deacetylase family protein 0.004 0.1812 0.009
Toxoplasma gondii NADPH-glutathione reductase 0.0054 0.3888 0.2536
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0054 0.3888 0.2536
Trypanosoma cruzi trypanothione reductase, putative 0.0095 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0054 0.3888 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.004 0.1812 0.1812
Plasmodium vivax glutathione reductase, putative 0.0095 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0054 0.3888 0.2536
Trichomonas vaginalis mercuric reductase, putative 0.0054 0.3888 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.3888 0.2536
Echinococcus granulosus thioredoxin glutathione reductase 0.0095 1 1
Brugia malayi Histone deacetylase family protein 0.004 0.1812 0.009
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0054 0.3888 0.2536
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0054 0.3888 0.2536
Loa Loa (eye worm) glutathione reductase 0.0095 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0054 0.3888 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0054 0.3888 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0054 0.3888 0.5
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0054 0.3888 0.2536
Plasmodium falciparum glutathione reductase 0.0095 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0095 1 1
Trypanosoma brucei trypanothione reductase 0.0095 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0054 0.3888 0.2536
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0054 0.3888 0.2536
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Brugia malayi Thioredoxin reductase 0.0095 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0054 0.3888 0.2536

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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