Detailed information for compound 584273

Basic information

Technical information
  • TDR Targets ID: 584273
  • Name: 2-methyl-1,3,5-trinitro-benzene; 2,4,6-trinit ro-1,3,5-triazinane
  • MW: 893.48 | Formula: C16H23N21O24
  • H donors: 9 H acceptors: 24 LogP: -1.83 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 4
  • SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C.[O-][N+](=O)C1NC(NC(N1)[N+](=O)[O-])[N+](=O)[O-].[O-][N+](=O)C1NC(NC(N1)[N+](=O)[O-])[N+](=O)[O-].[O-][N+](=O)C1NC(NC(N1)[N+](=O)[O-])[N+](=O)[O-]
  • InChi: 1S/C7H5N3O6.3C3H6N6O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16;3*10-7(11)1-4-2(8(12)13)6-3(5-1)9(14)15/h2-3H,1H3;3*1-6H
  • InChiKey: XOAXPOWWXKXEOY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-1,3,5-trinitrobenzene; 2,4,6-trinitro-1,3,5-triazinane
  • 6-S-hexadecyl-2-methoxythioascorbic acid
  • 8065-53-0
  • 1,3,5-Triazine, hexahydro-1,3,5-trinitro-, mixt. with 2-methyl-1,3,5-trinitrobenzene
  • B 003
  • B 3 (lubricant)
  • B-003
  • HEXAHYDRO-1,3,5-TRINITRO-1,3,5-TRIAZINE MIXTURE WITH 2-METHYL-1,3,5-TRINITROBENZ
  • Hexolite, or Hexotol dry or wetted with less than 15% water, by mass [UN0118] [Explosive 1.1D]
  • UN0118

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
Brugia malayi AMP-binding enzyme family protein 0.0017 0.0036 0.0062
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0377 0.4656 1
Brugia malayi AMP-binding enzyme family protein 0.0017 0.0036 0.0062
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0068 0.1221
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0062
Brugia malayi AMP-binding enzyme family protein 0.0377 0.4656 0.8076
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0297 0.0262
Brugia malayi Smad1 0.0025 0.0143 0.0248
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0068 0.2718
Brugia malayi MH1 domain containing protein 0.0025 0.0143 0.0248
Echinococcus granulosus Smad4 0.0025 0.0143 0.0187
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0068 0.0118
Toxoplasma gondii exonuclease III APE 0.0019 0.0068 0.0579
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0068 0.2718
Schistosoma mansoni ap endonuclease 0.0019 0.0068 0.0071
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0265
Leishmania major hypothetical protein, conserved 0.0026 0.0153 0.0266
Loa Loa (eye worm) oxidoreductase 0.0017 0.0036 0.0062
Brugia malayi MH1 domain containing protein 0.0025 0.0143 0.0248
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0585 0.1189
Schistosoma mansoni hypothetical protein 0.0037 0.0297 0.0583
Schistosoma mansoni ap endonuclease 0.0019 0.0068 0.0071
Schistosoma mansoni smad1 5 8 and 0.0025 0.0143 0.0239
Echinococcus multilocularis long chain fatty acid transport protein 4 0.0365 0.4504 0.4484
Brugia malayi hypothetical protein 0.0037 0.0297 0.0515
Brugia malayi AMP-binding enzyme family protein 0.0017 0.0036 0.0062
Echinococcus multilocularis survival motor neuron protein 1 0.0463 0.5764 0.5749
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0143 0.0107
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0585 0.123
Entamoeba histolytica hypothetical protein 0.0037 0.0297 1
Entamoeba histolytica hypothetical protein 0.0037 0.0297 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0017 0.0036 0.0062
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0143 0.0187
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0068 1
Echinococcus granulosus smad 0.0025 0.0143 0.0187
Schistosoma mansoni hypothetical protein 0.0095 0.1035 0.2236
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0068 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0062
Brugia malayi hypothetical protein 0.0026 0.0153 0.0265
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0068 0.0071
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0585 0.123
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0068 0.0056
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0585 0.1247
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0062
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0143 0.0187
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0297 0.0455
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0068 0.0069
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0068 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0068 0.0118
Entamoeba histolytica hypothetical protein 0.0037 0.0297 1
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0365 0.4504 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0153 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0153 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0153 0.0262
Schistosoma mansoni smad1 5 8 and 0.0025 0.0143 0.0239
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0068 0.2718
Entamoeba histolytica hypothetical protein 0.0037 0.0297 1
Brugia malayi AMP-binding enzyme family protein 0.0017 0.0036 0.0062
Echinococcus multilocularis Smad4 0.0025 0.0143 0.0107
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0153 0.2131
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0365 0.4504 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0377 0.4656 0.8076
Echinococcus granulosus survival motor neuron protein 1 0.0463 0.5764 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0585 0.0551
Loa Loa (eye worm) transcription factor SMAD2 0.0366 0.4513 0.7829
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0068 0.0032
Brugia malayi AMP-binding enzyme family protein 0.0017 0.0036 0.0062
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0143 0.0248
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0585 0.1189
Onchocerca volvulus 0.0095 0.1035 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0095 0.1035 0.1796
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0297 0.0583
Brugia malayi hypothetical protein 0.0463 0.5764 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0143 0.0248
Brugia malayi AMP-binding enzyme family protein 0.0017 0.0036 0.0062
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0585 0.1247
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0143 0.0239
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0585 1
Loa Loa (eye worm) hypothetical protein 0.0463 0.5764 1
Brugia malayi MH2 domain containing protein 0.0366 0.4513 0.7829
Echinococcus granulosus long chain fatty acid transport protein 4 0.0365 0.4504 0.78
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0153 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0068 0.0072
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0143 0.0107
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0585 0.0959
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.036 0.4443 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0017 0.0036 0.0062
Leishmania major fatty acid transporter protein-like protein 0.036 0.4443 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0062
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0068 0.5
Schistosoma mansoni smad1 5 8 and 0.0025 0.0143 0.0239
Loa Loa (eye worm) Smad1 0.0025 0.0143 0.0248
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0153 0.0262
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0585 0.1189
Schistosoma mansoni Smad4 0.0025 0.0143 0.0239
Brugia malayi MH2 domain containing protein 0.0025 0.0143 0.0248
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.036 0.4443 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0153 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0068 0.0071
Loa Loa (eye worm) MH2 domain-containing protein 0.0366 0.4513 0.7829
Schistosoma mansoni survival motor neuron protein 0.0095 0.1035 0.2236
Brugia malayi MH2 domain containing protein 0.0025 0.0143 0.0248
Schistosoma mansoni smad 0.0025 0.0143 0.0239
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0068 0.0072
Brugia malayi hypothetical protein 0.0017 0.0036 0.0063
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0068 1
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0017 0.0036 0.0062
Schistosoma mansoni FFA transport protein 0.0365 0.4504 1
Echinococcus multilocularis smad 0.0025 0.0143 0.0107
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0062

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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