Detailed information for compound 277993

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 558.39 | Formula: C15H24F6N8O8
  • H donors: 8 H acceptors: 8 LogP: -5.6 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.[O-][N+](=O)N/C(=N/CCC[C@H](C(=O)N)NC(=O)[C@H]1C[C@@H](CN1)N)/N
  • InChi: 1S/C11H22N8O4.2C2HF3O2/c12-6-4-8(16-5-6)10(21)17-7(9(13)20)2-1-3-15-11(14)18-19(22)23;2*3-2(4,5)1(6)7/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18);2*(H,6,7)/t6-,7-,8?;;/m0../s1
  • InChiKey: YFHSUHTUGQFSOG-LESRVFOOSA-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
Schistosoma mansoni integrin alpha-ps 0.0712 0.0638 0.0493
Echinococcus multilocularis integrin alpha ps 0.0712 0.0638 0.0638
Echinococcus multilocularis integrin alpha ps 0.0341 0.0152 0.0152
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.7853 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1264 0.1362 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.6416 0.8116 0.5
Echinococcus multilocularis integrin alpha 3 0.1217 0.1301 0.1301
Brugia malayi Integrin alpha cytoplasmic region family protein 0.1201 0.1279 0.1188
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.6416 0.8116 0.5
Loa Loa (eye worm) thymidylate synthase 0.2657 0.3189 0.3118
Leishmania major dihydrofolate reductase-thymidylate synthase 0.6416 0.8116 0.5
Schistosoma mansoni integrin alpha-ps 0.0371 0.0191 0.0039
Echinococcus granulosus integrin alpha 3 0.1217 0.1301 0.1301
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.2657 0.3189 0.3084
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.7853 1 1
Chlamydia trachomatis dihydrofolate reductase 0.7853 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.7853 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.6416 0.8116 1
Echinococcus granulosus integrin alpha ps 0.0712 0.0638 0.0638
Brugia malayi hypothetical protein 0.1264 0.1362 0.1272
Loa Loa (eye worm) hypothetical protein 0.0341 0.0152 0.0049
Echinococcus multilocularis dihydrofolate reductase 0.7853 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.2657 0.3189 0.2115
Loa Loa (eye worm) hypothetical protein 0.0876 0.0853 0.0758
Schistosoma mansoni integrin alpha 0.1588 0.1786 0.166
Onchocerca volvulus 0.2657 0.3189 0.5
Brugia malayi thymidylate synthase 0.2657 0.3189 0.3118
Echinococcus multilocularis integrin alpha ps 0.0712 0.0638 0.0638
Echinococcus multilocularis thymidylate synthase 0.2657 0.3189 0.3189
Echinococcus granulosus integrin alpha ps 0.0341 0.0152 0.0152
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.7853 1 1
Loa Loa (eye worm) hypothetical protein 0.0371 0.0191 0.0088
Echinococcus granulosus dihydrofolate reductase 0.7853 1 1
Loa Loa (eye worm) hypothetical protein 0.1201 0.1279 0.1188
Loa Loa (eye worm) hypothetical protein 0.1247 0.1339 0.1249
Brugia malayi Integrin alpha pat-2 precursor 0.1588 0.1786 0.1701
Loa Loa (eye worm) dihydrofolate reductase 0.7853 1 1
Loa Loa (eye worm) integrin alpha pat-2 0.2448 0.2914 0.284
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.6416 0.8116 0.5
Brugia malayi Dihydrofolate reductase 0.7853 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.6416 0.8116 0.5
Echinococcus granulosus thymidylate synthase 0.2657 0.3189 0.3189

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibitory activity against inducible nitric oxide synthase (iNOS) ChEMBL. 14736250
IC50 (binding) < 100 uM Inhibitory activity against neuronal nitric oxide synthase (nNOS); Range is 50-100 uM ChEMBL. 14736250

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

1 literature reference was collected for this gene.

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