Detailed information for compound 1032817

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 675.86 | Formula: C42H33N3O2S2
  • H donors: 2 H acceptors: 2 LogP: 9.02 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCn1c2ccc3cc2c2c1ccc(c2)CSc1ccccc1NC(=O)c1ccccc1c1c(C(=O)Nc2c(SC3)cccc2)cccc1
  • InChi: 1S/C42H33N3O2S2/c1-2-45-37-21-19-27-23-33(37)34-24-28(20-22-38(34)45)26-49-40-18-10-8-16-36(40)44-42(47)32-14-6-4-12-30(32)29-11-3-5-13-31(29)41(46)43-35-15-7-9-17-39(35)48-25-27/h3-24H,2,25-26H2,1H3,(H,43,46)(H,44,47)
  • InChiKey: FQXPKIMDHPOMEV-UHFFFAOYSA-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 multilocularis alkaline phosphatase 0.0316 0.5818 0.5987
Schistosoma mansoni alkaline phosphatase 0.0316 0.5818 0.5267
Schistosoma mansoni carbonic anhydrase-related 0.0144 0.1337 0.0197
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0271 0.4646 1
Plasmodium falciparum carbonic anhydrase 0.0144 0.1337 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0432 0.8821 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0432 0.8821 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0478 1 0.5
Leishmania major carbonic anhydrase family protein, putative 0.0478 1 1
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0316 0.5818 0.5987
Mycobacterium ulcerans carbonic anhydrase 0.0478 1 1
Echinococcus granulosus carbonic anhydrase II 0.0432 0.8821 1
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0316 0.5818 0.5987
Echinococcus granulosus lysosomal alpha glucosidase 0.0159 0.1736 0.0533
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0432 0.8821 1
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2972 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0432 0.8821 1
Schistosoma mansoni hypothetical protein 0.0144 0.1337 0.0197
Echinococcus multilocularis lysosomal alpha glucosidase 0.0159 0.1736 0.0533
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0316 0.5818 0.5987
Schistosoma mansoni carbonic anhydrase-related 0.0144 0.1337 0.0197
Onchocerca volvulus 0.0092 0 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0432 0.8821 0.8665
Schistosoma mansoni carbonic anhydrase 0.0144 0.1337 0.0197
Toxoplasma gondii hypothetical protein 0.0144 0.1337 0.5
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0316 0.5818 0.5987
Schistosoma mansoni alkaline phosphatase 0.0316 0.5818 0.5267
Schistosoma mansoni carbonic anhydrase 0.0478 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0144 0.1337 0.0197
Echinococcus granulosus intestinal type alkaline phosphatase 0.0316 0.5818 0.5987
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0159 0.1736 0.0533
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0432 0.8821 0.5
Echinococcus granulosus alkaline phosphatase 0.0316 0.5818 0.5987
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.2972 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.1879 0.081
Echinococcus multilocularis carbonic anhydrase II 0.0432 0.8821 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0159 0.1736 0.0533
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0316 0.5818 0.5987
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0432 0.8821 0.8665
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0432 0.8821 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0432 0.8821 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0159 0.1736 0.0533

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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