Detailed information for compound 1465517

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 987.548 | Formula: C32H41BrI2N6O5S2
  • H donors: 3 H acceptors: 5 LogP: 5.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSc1[n+](Cc2cccc(c2)C[N+]23CC[N+](CC2)(CC3)CC(=O)N)cn2c1sc(c2)C1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C.[Br-].[I-].[I-]
  • InChi: 1S/C32H39N6O5S2.BrH.2HI/c1-19-25(28(32(42)43)36-27(19)26(20(2)39)29(36)41)23-15-35-18-34(30(44-3)31(35)45-23)14-21-5-4-6-22(13-21)16-37-7-10-38(11-8-37,12-9-37)17-24(33)40;;;/h4-6,13,15,18-20,26-27,39H,7-12,14,16-17H2,1-3H3,(H-2,33,40,42,43);3*1H/q+1;;;/p-1/t19-,20+,26+,27+,37?,38?;;;/m0.../s1
  • InChiKey: LFCNUDRMLSDZDA-JBFGNUOGSA-M  

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 neutral amino acid transporter A 0.0128 0.5553 0.5339
Schistosoma mansoni hypothetical protein 0.0172 0.8988 1
Schistosoma mansoni glutamate receptor kainate 0.0077 0.1535 0.1707
Chlamydia trachomatis glutamate symporter 0.0128 0.5553 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0091 0.2664 0.2664
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0077 0.1535 0.1535
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0185 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.0128 0.5553 0.5553
Treponema pallidum glutamate/aspartate transporter 0.0057 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0185 1 1
Echinococcus multilocularis geminin 0.0172 0.8988 0.8988
Echinococcus granulosus excitatory amino acid transporter 2 0.0128 0.5553 0.5339
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0128 0.5553 0.5553
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0123 0.5118 0.5118
Echinococcus granulosus glutamate receptor 2 0.0091 0.2664 0.231
Schistosoma mansoni glutamate receptor kainate 0.0171 0.887 0.9869
Treponema pallidum glutamate transporter 0.0057 0 0.5
Echinococcus granulosus Excitatory amino acid transporter 0.0128 0.5553 0.5339
Echinococcus granulosus glutamate NMDA receptor subunit 0.0077 0.1535 0.1126
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0185 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.0128 0.5553 0.5553
Echinococcus multilocularis neutral amino acid transporter A 0.0128 0.5553 0.5553
Echinococcus granulosus Excitatory amino acid transporter 0.0128 0.5553 0.5339
Echinococcus multilocularis excitatory amino acid transporter 3 0.0128 0.5553 0.5553
Echinococcus granulosus neutral amino acid transporter A 0.0128 0.5553 0.5339
Loa Loa (eye worm) excitatory amino acid transporter 0.0128 0.5553 1
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0128 0.5553 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0185 1 1
Echinococcus multilocularis glutamate receptor 2 0.0077 0.1535 0.1535
Echinococcus granulosus excitatory amino acid transporter 3 0.0128 0.5553 0.5339
Echinococcus multilocularis glutamate receptor 2 0.0091 0.2664 0.2664
Echinococcus granulosus geminin 0.0172 0.8988 0.8939
Echinococcus granulosus sodium:dicarboxylate symporter 0.0128 0.5553 0.5339
Echinococcus multilocularis glutamate receptor 2 0.0063 0.0461 0.0461
Echinococcus granulosus excitatory amino acid transporter 2 0.0128 0.5553 0.5339
Echinococcus multilocularis excitatory amino acid transporter 2 0.0128 0.5553 0.5553
Echinococcus multilocularis Excitatory amino acid transporter 0.0128 0.5553 0.5553
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0128 0.5553 0.5
Schistosoma mansoni glutamate receptor kainate 0.0171 0.887 0.9869
Echinococcus granulosus neutral amino acid transporter 0.0128 0.5553 0.5339
Schistosoma mansoni glutamate receptor AMPA 0.0077 0.1535 0.1707
Schistosoma mansoni glutamate receptor AMPA 0.0077 0.1535 0.1707
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0091 0.2664 0.231
Echinococcus multilocularis excitatory amino acid transporter 2 0.0128 0.5553 0.5553
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0123 0.5118 0.5118
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0128 0.5553 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0185 1 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0128 0.5553 0.5553
Schistosoma mansoni glutamate receptor NMDA 0.0077 0.1535 0.1707
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0123 0.5118 0.4883
Brugia malayi Excitatory amino acid transporter 0.0128 0.5553 1
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0123 0.5118 0.4883
Echinococcus multilocularis Excitatory amino acid transporter 0.0128 0.5553 0.5553
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0128 0.5553 0.6179
Schistosoma mansoni ATP-binding cassette transporter 0.0077 0.1535 0.1707
Schistosoma mansoni hypothetical protein 0.0172 0.8988 1
Echinococcus multilocularis NMDA receptor 0.0123 0.5118 0.5118
Schistosoma mansoni glutamate receptor NMDA 0.0091 0.2664 0.2964

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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