Detailed information for compound 2078012

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.422 | Formula: C19H26F3N3O5
  • H donors: 1 H acceptors: 4 LogP: -1.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.COCCN1CCOCC21CCN(CC2)C(=O)c1cccnc1
  • InChi: 1S/C17H25N3O3.C2HF3O2/c1-22-11-9-20-10-12-23-14-17(20)4-7-19(8-5-17)16(21)15-3-2-6-18-13-15;3-2(4,5)1(6)7/h2-3,6,13H,4-5,7-12,14H2,1H3;(H,6,7)
  • InChiKey: BWVUGBQHGOAEAI-UHFFFAOYSA-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
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0186 0.9015 1
Echinococcus multilocularis Metazoa galactosyltransferase 0.0053 0.2052 0.2276
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0045 0.162 0.1797
Trypanosoma cruzi thymidine kinase, putative 0.0205 1 1
Echinococcus multilocularis thymidylate synthase 0.0186 0.9015 1
Echinococcus multilocularis Ribosomal protein L34a 0.0039 0.1321 0.1465
Schistosoma mansoni beta-14-galactosyltransferase 0.0053 0.2052 0.2276
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0045 0.162 0.1797
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0186 0.9015 0.8985
Schistosoma mansoni beta-14-galactosyltransferase 0.0053 0.2052 0.2276
Trypanosoma brucei thymidine kinase 0.0205 1 1
Echinococcus granulosus Ribosomal protein L34a 0.0039 0.1321 0.1465
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0036 0.1176 0.1304
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0186 0.9015 0.8985
Brugia malayi Galactosyltransferase family protein 0.0053 0.2052 0.2276
Trichomonas vaginalis thymidine kinase, putative 0.0205 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0186 0.9015 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.25 0.2773
Trichomonas vaginalis thymidine kinase, putative 0.0205 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0186 0.9015 0.5
Echinococcus granulosus Metazoa galactosyltransferase 0.0053 0.2052 0.2276
Brugia malayi thymidylate synthase 0.0186 0.9015 1
Mycobacterium ulcerans thymidylate synthase 0.0186 0.9015 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0088 0.3906 0.372
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0186 0.9015 1
Trichomonas vaginalis conserved hypothetical protein 0.0088 0.3906 0.372
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0045 0.162 0.1797
Brugia malayi DNA polymerase alpha catalytic subunit 0.0036 0.1176 0.1304
Loa Loa (eye worm) thymidylate synthase 0.0186 0.9015 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0186 0.9015 1
Trypanosoma cruzi thymidine kinase, putative 0.0205 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0186 0.9015 0.8985
Trypanosoma brucei RNA helicase, putative 0.0113 0.5203 0.5057
Echinococcus multilocularis Metazoa galactosyltransferase 0.0045 0.162 0.1797
Schistosoma mansoni hypothetical protein 0.0113 0.5203 0.5771
Brugia malayi hypothetical protein 0.0088 0.3906 0.4332
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0186 0.9015 1
Onchocerca volvulus 0.0186 0.9015 1
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0017 0.015 0.0166
Trichomonas vaginalis thymidine kinase, putative 0.0205 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.013 0.6071 0.4239
Leishmania major thymidine kinase, putative 0.0205 1 1
Loa Loa (eye worm) galactosyltransferase 0.0053 0.2052 0.2276
Echinococcus granulosus thymidylate synthase 0.0186 0.9015 1
Giardia lamblia Thymidine kinase 0.0205 1 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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