Detailed information for compound 452538

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.52 | Formula: C26H29N4NaO9
  • H donors: 5 H acceptors: 9 LogP: 0.56 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]([C@@H]([C@@H]1O[C@](Oc2ccc(cc2)c2nnn(c2)Cc2ccccc2)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)[O-])O)O.[Na+]
  • InChi: 1S/C26H30N4O9.Na/c1-15(32)27-22-20(33)11-26(25(36)37,39-24(22)23(35)21(34)14-31)38-18-9-7-17(8-10-18)19-13-30(29-28-19)12-16-5-3-2-4-6-16;/h2-10,13,20-24,31,33-35H,11-12,14H2,1H3,(H,27,32)(H,36,37);/q;+1/p-1/t20-,21+,22+,23-,24+,26+;/m0./s1
  • InChiKey: GSAFMVNKOSDEPF-OJSRIMSASA-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 dihydroorotate dehydrogenase, putative 0.0134 0.1115 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0343 0.3523 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.0779 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0134 0.1115 1
Schistosoma mansoni hypothetical protein 0.0072 0.0397 0.1127
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0343 0.3523 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0134 0.1115 1
Brugia malayi hypothetical protein 0.0094 0.0658 0.1867
Onchocerca volvulus 0.0037 0 0.5
Brugia malayi hypothetical protein 0.0038 0.0007 0.002
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.0779 0.2211
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0134 0.1115 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0343 0.3523 1
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.0042 0.0054 0.0153
Onchocerca volvulus 0.0037 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0237 0.2307 0.6548
Brugia malayi Zinc finger, C2H2 type family protein 0.0134 0.1115 0.3164
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0134 0.1115 0.1115
Loa Loa (eye worm) hypothetical protein 0.0094 0.0658 0.8445
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0343 0.3523 1
Onchocerca volvulus 0.0037 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0343 0.3523 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0134 0.1115 1
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0042 0.0054 0.0153
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0134 0.1115 0.3164
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.0042 0.0054 0.0054
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0134 0.1115 1
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0042 0.0054 0.0153
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0343 0.3523 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0134 0.1115 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0134 0.1115 0.1115
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0042 0.0054 0.0153
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0343 0.3523 1
Brugia malayi hypothetical protein 0.0038 0.0007 0.002
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0042 0.0054 0.0153
Loa Loa (eye worm) hypothetical protein 0.0072 0.0397 0.5097
Schistosoma mansoni hypothetical protein 0.0042 0.0054 0.0153
Leishmania major dihydroorotate dehydrogenase 0.0343 0.3523 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.0779 0.2211
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0343 0.3523 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0054 0.0691
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0343 0.3523 1
Schistosoma mansoni eyes absent homolog 0.0094 0.0658 0.1867
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.0397 0.1127
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.0779 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0343 0.3523 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0134 0.1115 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.0658 0.8445
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0343 0.3523 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.0343 0.3523 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0134 0.1115 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0343 0.3523 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0343 0.3523 1

Activities

Activity type Activity value Assay description Source Reference
Ratio IC50 (binding) = 1.7 Ratio of IC50 for drug to sodium (2S,4S,5R,6R)-5-acetami do-2-((2R,3R,4S,5S,6R)-2-((2R, 3R,4S,6S)-3-acetamido-6-(hydro xymethyl)-2-(2-(trimethylsilyl )ethoxy)-tetrahydro-2H-pyran-4 -yloxy)-3,5-dihydroxy-6-(hydro xymethyl)-tetrahydro-2H-pyran- 4-yloxy)-4-hydroxy-6-((1S,2R)- 1,2,3-trihydroxypropyl)-tetrah ydro-2H-pyran-2-carboxylate for human recombinant MAG N-terminal domain expressed in CHO cells ChEMBL. 17870542

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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