Detailed information for compound 1780065

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.47 | Formula: C21H21F2N3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@H]1CO[C@H]2N1C(=O)c1n(C2)cc(c(=O)c1O)C(=O)NCc1ccc(cc1F)F
  • InChi: 1S/C21H21F2N3O5S/c1-32-5-4-13-10-31-16-9-25-8-14(18(27)19(28)17(25)21(30)26(13)16)20(29)24-7-11-2-3-12(22)6-15(11)23/h2-3,6,8,13,16,28H,4-5,7,9-10H2,1H3,(H,24,29)/t13-,16+/m0/s1
  • InChiKey: URHMEJZRBBKULE-XJKSGUPXSA-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
Echinococcus granulosus chromatin regulatory protein sir2 0.7401 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2634 0.1989 1
Loa Loa (eye worm) thymidylate synthase 0.2634 0.1989 0.1989
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.4231 0.4673 0.4673
Schistosoma mansoni chromatin regulatory protein sir2 0.7401 1 1
Loa Loa (eye worm) hypothetical protein 0.2781 0.2235 0.2235
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.4231 0.4673 0.4673
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.7401 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.4231 0.4673 0.4673
Loa Loa (eye worm) transcriptional regulator 0.7401 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.7401 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2634 0.1989 0.1989
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.7401 1 1
Giardia lamblia Hypothetical protein 0.7401 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.2634 0.1989 0.1989
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.4231 0.4673 0.4673
Onchocerca volvulus 0.2634 0.1989 0.5
Echinococcus multilocularis chromatin regulatory protein sir2 0.7401 1 1
Loa Loa (eye worm) hypothetical protein 0.4231 0.4673 0.4673
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.4231 0.4673 0.4673
Schistosoma mansoni chromatin regulatory protein sir2 0.7401 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.7401 1 1
Brugia malayi thymidylate synthase 0.2634 0.1989 0.1989
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.7401 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.4231 0.4673 0.4673
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2634 0.1989 1
Echinococcus multilocularis thymidylate synthase 0.2634 0.1989 0.1989
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.2634 0.1989 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.4231 0.4673 0.4673
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.7401 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.7401 1 1
Mycobacterium ulcerans thymidylate synthase 0.2634 0.1989 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.7401 1 1
Brugia malayi NAD-dependent deacetylase SIRT1 0.4231 0.4673 0.4673
Leishmania major silent information regulator 2, putative 0.7401 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.4231 0.4673 0.4673
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.7401 1 1
Echinococcus granulosus thymidylate synthase 0.2634 0.1989 0.1989
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.2634 0.1989 1
Trypanosoma brucei Silent information regulator 2 related protein 1 0.7401 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2634 0.1989 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2634 0.1989 0.1989
Leishmania major dihydrofolate reductase-thymidylate synthase 0.2634 0.1989 0.1989

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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