Detailed information for compound 2075456

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 586.544 | Formula: C24H28F6N2O6S
  • H donors: 2 H acceptors: 5 LogP: 2.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1ccsc1CN1CCC2(CC1)OCC(C2)OCc1cccnc1
  • InChi: 1S/C20H26N2O2S.2C2HF3O2/c1-16-4-10-25-19(16)13-22-8-5-20(6-9-22)11-18(15-24-20)23-14-17-3-2-7-21-12-17;2*3-2(4,5)1(6)7/h2-4,7,10,12,18H,5-6,8-9,11,13-15H2,1H3;2*(H,6,7)
  • InChiKey: LBBXTYDUYPUQHC-UHFFFAOYSA-N  


Substructure search Similarity search

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
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0123 0.1812 0.1349
Brugia malayi hypothetical protein 0.0043 0.0416 0.0416
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0186 0.2903 0.2384
Echinococcus multilocularis thymidylate synthase 0.0123 0.1812 0.1457
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0591 1 1
Loa Loa (eye worm) thymidylate synthase 0.0123 0.1812 0.1655
Entamoeba histolytica adenosylhomocysteinase, putative 0.0591 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.218 0.218
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0623 0.0215
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0591 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0173 0.2692 0.2551
Chlamydia trachomatis dihydrofolate reductase 0.005 0.0535 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.005 0.0535 0.0353
Schistosoma mansoni adenosylhomocysteinase 0.0366 0.6057 0.5886
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0173 0.2692 0.2551
Mycobacterium ulcerans thymidylate synthase 0.0123 0.1812 0.1349
Brugia malayi dihydrofolate reductase family protein 0.005 0.0535 0.0535
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.218 0.2029
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0059 0.0682 0.0503
Echinococcus granulosus thymidylate synthase 0.0123 0.1812 0.1457
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0623 0.0215
Schistosoma mansoni adenosylhomocysteinase 0.0366 0.6057 0.5886
Brugia malayi thymidylate synthase 0.0123 0.1812 0.1812
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0623 0.0215
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0591 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0366 0.6057 0.5886
Toxoplasma gondii adenosylhomocysteinase, putative 0.0591 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0173 0.2692 0.2551
Loa Loa (eye worm) adenosylhomocysteinase 0.0591 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.3238 0.2944
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0623 0.0623
Echinococcus multilocularis geminin 0.0205 0.3238 0.2944
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0591 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0623 0.0442
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0623 0.0215
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0623 0.0215
Plasmodium falciparum adenosylhomocysteinase 0.0591 1 1
Echinococcus multilocularis dihydrofolate reductase 0.005 0.0535 0.0124
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0591 1 1
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0591 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0059 0.0682 0.0155
Brugia malayi hypothetical protein 0.003 0.0189 0.0189
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0173 0.2692 0.2551
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0591 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.3238 0.2944
Echinococcus granulosus geminin 0.0205 0.3238 0.2944
Echinococcus granulosus adenosylhomocysteinase 0.0591 1 1
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0591 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.218 0.2029
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0123 0.1812 0.1349
Echinococcus multilocularis adenosylhomocysteinase 0.0591 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0173 0.2692 0.2551
Brugia malayi hypothetical protein 0.0059 0.0682 0.0682
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0173 0.2692 0.2551
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0623 0.0215
Brugia malayi Dihydrofolate reductase 0.005 0.0535 0.0535
Echinococcus granulosus dihydrofolate reductase 0.005 0.0535 0.0124
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0591 1 1
Leishmania major S-adenosylhomocysteine hydrolase 0.0591 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0366 0.6057 0.5886
Onchocerca volvulus 0.0123 0.1812 0.5
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0591 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0591 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0123 0.1812 0.1457
Schistosoma mansoni dihydrofolate reductase 0.005 0.0535 0.0124
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0623 0.0215

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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