Detailed information for compound 877506

Basic information

Technical information
  • TDR Targets ID: 877506
  • Name: 2-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl ]pyrimidin-4-yl]amino]ethyl (prop-2-enylamino )methanedithioate
  • MW: 473.615 | Formula: C21H27N7O2S2
  • H donors: 2 H acceptors: 4 LogP: 4.16 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCNC(=S)SCCNc1ncnc(c1[N+](=O)[O-])N1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C21H27N7O2S2/c1-2-8-23-21(31)32-14-9-22-19-18(28(29)30)20(25-16-24-19)27-12-10-26(11-13-27)15-17-6-4-3-5-7-17/h2-7,16H,1,8-15H2,(H,23,31)(H,22,24,25)
  • InChiKey: FOZBCTOIRDQMKT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl (allylamino)methanedithioate
  • (allylamino)methanedithioic acid 2-[[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]amino]ethyl ester
  • (allylamino)methanedithioic acid 2-[[6-[4-(benzyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]ethyl ester

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 cathepsin b 0.0167 0.2862 0.5
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0437 1 1
Echinococcus granulosus cathepsin b 0.0167 0.2862 0.5
Toxoplasma gondii cathepsin CPC1 0.0437 1 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0058 0 0.5
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0172 0.2999 0.2999
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0437 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0167 0.2862 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.0437 1 1
Echinococcus multilocularis cathepsin b 0.0167 0.2862 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0167 0.2862 0.2862
Toxoplasma gondii cathepsin CPC2 0.0172 0.2999 0.2999
Giardia lamblia Encystation-specific protease 0.0172 0.2999 0.2999
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0167 0.2862 0.2862
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0172 0.2999 0.2999
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0167 0.2862 0.2862
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0437 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0167 0.2862 0.5
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0437 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0167 0.2862 0.2862
Echinococcus multilocularis cathepsin b 0.0167 0.2862 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.2862 1
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0437 1 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0058 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0275 0.5719 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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