Detailed information for compound 39978

Basic information

Technical information
  • TDR Targets ID: 39978
  • Name: (3,5-dimethoxyphenyl) 2-benzamidoacetate
  • MW: 315.321 | Formula: C17H17NO5
  • H donors: 1 H acceptors: 2 LogP: 2.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC(=O)CNC(=O)c2ccccc2)cc(c1)OC
  • InChi: 1S/C17H17NO5/c1-21-13-8-14(22-2)10-15(9-13)23-16(19)11-18-17(20)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,18,20)
  • InChiKey: WRXDNYQTCXEYBS-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-benzamidoacetic acid (3,5-dimethoxyphenyl) ester
  • (3,5-dimethoxyphenyl) 2-benzamidoethanoate
  • (3,5-dimethoxyphenyl) 2-(benzoylamino)acetate
  • 2-[(oxo-phenylmethyl)amino]acetic acid (3,5-dimethoxyphenyl) ester
  • 2-(benzoylamino)acetic acid (3,5-dimethoxyphenyl) ester
  • (3,5-dimethoxyphenyl) 2-(phenylcarbonylamino)ethanoate

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
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0235 0.5902 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0292 0.85 1
Chlamydia trachomatis DNA gyrase subunit B 0.0176 0.3184 1
Loa Loa (eye worm) TOPoisomerase family member 0.0324 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0107 0 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0107 0 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0324 1 1
Leishmania major DNA topoisomerase ii 0.0292 0.85 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0324 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0218 0.5096 0.4103
Loa Loa (eye worm) hypothetical protein 0.0218 0.5096 0.4103
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0107 0 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.0324 1 0.5
Mycobacterium ulcerans DNA gyrase subunit B 0.0107 0 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0324 1 1
Giardia lamblia DNA topoisomerase II 0.031 0.9342 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0324 1 0.5
Schistosoma mansoni DNA topoisomerase II 0.0324 1 0.5
Toxoplasma gondii DNA topoisomerase 2, putative 0.0324 1 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0324 1 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0235 0.5902 0.5
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0292 0.85 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0235 0.5902 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0324 1 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0292 0.85 1
Brugia malayi Probable DNA topoisomerase II 0.0324 1 0.5
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0292 0.85 1

Activities

Activity type Activity value Assay description Source Reference
Log 1/Km (ADMET) = 3.6 Michaelis constant for Actinidin-catalyzed hydrolysis ChEMBL. 6387119
Log 1/Km (ADMET) = 4.52 Michaelis constant (Km), determined by Ficin hydrolysis at pH 6, 25 degrees centigrade ChEMBL. 6387120

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

2 literature references were collected for this gene.

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