Detailed information for compound 2075470

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 546.527 | Formula: C21H28F6N4O4S
  • H donors: 2 H acceptors: 5 LogP: -0.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CN(C(C)C)Cc1cnc2n1CCN(C2)Cc1ccc(s1)C
  • InChi: 1S/C17H26N4S.2C2HF3O2/c1-13(2)19(4)10-15-9-18-17-12-20(7-8-21(15)17)11-16-6-5-14(3)22-16;2*3-2(4,5)1(6)7/h5-6,9,13H,7-8,10-12H2,1-4H3;2*(H,6,7)
  • InChiKey: VPEDNSFPLYGDCW-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
Schistosoma mansoni metabotropic glutamate receptor 0.035 0.0388 0.5392
Onchocerca volvulus 0.0357 0.0403 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0444 0.0584 0.043
Chlamydia trachomatis transglycolase/transpeptidase 0.0444 0.0584 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0357 0.0403 0.718
Treponema pallidum penicillin-binding protein (pbp-2) 0.0444 0.0584 0.5
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0444 0.0584 0.0189
Loa Loa (eye worm) hypothetical protein 0.0514 0.0731 1
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.2378 0.4622 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.2283 0.4424 0.4189
Echinococcus granulosus metabotropic glutamate receptor 5 0.0514 0.0731 1
Loa Loa (eye worm) hypothetical protein 0.0357 0.0403 0.5516
Mycobacterium ulcerans lipoprotein LpqF 0.2378 0.4622 0.4396
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0444 0.0584 0.043
Trichomonas vaginalis conserved hypothetical protein 0.0444 0.0584 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0357 0.0403 0.5665
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0444 0.0584 0.0189
Echinococcus granulosus beta LACTamase domain containing family member 0.0357 0.0403 0.0451
Echinococcus multilocularis beta LACTamase domain containing family member 0.0357 0.0403 0.0451
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.2378 0.4622 0.4396
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0444 0.0584 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0357 0.0403 0.5
Loa Loa (eye worm) hypothetical protein 0.0357 0.0403 0.5516
Brugia malayi Metabotropic glutamate receptor precursor. 0.0418 0.0529 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.4954 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0357 0.0403 0.5665
Toxoplasma gondii ABC1 family protein 0.0357 0.0403 0.5
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0444 0.0584 0.0189
Leishmania major hypothetical protein, conserved 0.0357 0.0403 0.5
Brugia malayi beta-lactamase family protein 0.0357 0.0403 0.718
Treponema pallidum penicillin-binding protein (pbp-3) 0.0444 0.0584 0.5
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0444 0.0584 0.043
Trypanosoma cruzi hypothetical protein, conserved 0.0357 0.0403 0.5
Trypanosoma brucei beta lactamase 0.2378 0.4622 1
Plasmodium vivax hypothetical protein, conserved 0.0357 0.0403 0.5
Onchocerca volvulus 0.0357 0.0403 0.5
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0444 0.0584 0.0189
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0444 0.0584 0.0189
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0475 0.0649 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0357 0.0403 0.5516
Loa Loa (eye worm) hypothetical protein 0.0357 0.0403 0.5516
Loa Loa (eye worm) glutamate receptor 0.0418 0.0529 0.7241
Onchocerca volvulus 0.0357 0.0403 0.5
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0444 0.0584 0.0189
Loa Loa (eye worm) hypothetical protein 0.0357 0.0403 0.5516
Loa Loa (eye worm) beta-lactamase 0.0357 0.0403 0.5516
Brugia malayi beta-lactamase family protein 0.0357 0.0403 0.718
Treponema pallidum penicillin-binding protein (pbp-1) 0.0444 0.0584 0.5
Brugia malayi beta-lactamase 0.0357 0.0403 0.718
Loa Loa (eye worm) hypothetical protein 0.0357 0.0403 0.5516
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0444 0.0584 0.043
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0444 0.0584 0.0189
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0444 0.0584 0.0189
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0514 0.0731 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0378 0.0447 0.8166
Chlamydia trachomatis transglycolase/transpeptidase 0.0444 0.0584 0.5
Loa Loa (eye worm) hypothetical protein 0.0357 0.0403 0.5516

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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