Detailed information for compound 558679

Basic information

Technical information
  • TDR Targets ID: 558679
  • Name: N,N-dimethyltrithian-5-amine; oxalic acid
  • MW: 271.377 | Formula: C7H13NO4S3
  • H donors: 2 H acceptors: 4 LogP: -1.3 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C1CSSSC1)C.OC(=O)C(=O)O
  • InChi: 1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)
  • InChiKey: ICTQUFQQEYSGGJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N,N-dimethyl-5-trithianamine; oxalic acid
  • N,N-dimethyl-1,2,3-trithian-5-amine; ethanedioic acid
  • dimethyl(trithian-5-yl)amine; oxalic acid
  • Evisect
  • dimethyl-(trithian-5-yl)amine; oxalic acid
  • 31895-22-4
  • 84523-35-3
  • VEL 3883
  • v-Trithiane, 5-(dimethylamino)-, oxalate
  • 46324_RIEDEL
  • 1,2,3-Trithian-5-amine, N,N-dimethyl-, ethanedioate (1:1)
  • 5-Dimethylamino-1,2,3-trithiane hydrogen oxalate
  • AI3-29000
  • Bis(1,2,3-trithiacyclohexyldimethylammonium) oxalate
  • EINECS 250-859-2
  • Evisect S
  • Evisekt
  • N,N-DIMETHYL-1,2,3-TRITHIAN-5-AMINE & ETHANEDIO*
  • N,N-Dimethyl-1,2,3-trithian-5-amine hydrogenoxalate
  • N,N-Dimethyl-1,2,3-trithian-5-amine, ethanedioate (1:1)
  • N,N-Dimethyl-1,2,3-trithian-5-ylammonium hydrogen oxalate
  • SAN 155
  • SAN 155 I
  • SAN 155I
  • Thiocyclam (ethanedioate 1:1)
  • Thiocyclam hydrogen oxalate

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
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0 0.5
Brugia malayi Death domain containing protein 0.0057 0.1904 0.9398
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0057 0.1904 0.1904
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0057 0.1904 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0 0.5
Echinococcus multilocularis Ankyrin 0.0057 0.1904 0.1904
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0057 0.1904 0.1904
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0 0.5
Schistosoma mansoni netrin receptor unc5 0.0057 0.1904 0.1904
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.1904 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0086 1 1
Echinococcus granulosus netrin receptor unc 5 0.0057 0.1904 0.1904
Schistosoma mansoni tumor necrosis factor receptor related 0.0086 1 1
Echinococcus granulosus death domain containing protein 0.0057 0.1904 0.1904
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0 0.5
Schistosoma mansoni ankyrin 23/unc44 0.0057 0.1904 0.1904
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0057 0.1904 0.1904
Echinococcus granulosus Ankyrin 0.0057 0.1904 0.1904
Echinococcus multilocularis netrin receptor unc 5 0.0057 0.1904 0.1904
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0 0.5
Brugia malayi Uncoordinated protein 44 0.0057 0.1904 0.9398
Loa Loa (eye worm) hypothetical protein 0.0057 0.1904 1
Schistosoma mansoni hypothetical protein 0.0057 0.1904 0.1904
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0 0.5
Onchocerca volvulus Netrin receptor homolog 0.0057 0.1904 0.5
Brugia malayi Protein kinase domain containing protein 0.0057 0.2026 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0057 0.1904 0.9398
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0 0.5
Trypanosoma brucei protein kinase, putative 0.005 0 0.5
Giardia lamblia Kinase, CMGC MAPK 0.005 0 0.5
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0086 1 1
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0086 1 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 34.3413 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.6146 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference

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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