Detailed information for compound 447596

Basic information

Technical information
  • TDR Targets ID: 447596
  • Name: N-[[(5S)-3-[3-fluoro-4-[4-(5-formylthiophen-2 -yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolid in-5-yl]methyl]acetamide
  • MW: 446.495 | Formula: C21H23FN4O4S
  • H donors: 1 H acceptors: 3 LogP: 2.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1ccc(s1)N1CCN(CC1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C
  • InChi: 1S/C21H23FN4O4S/c1-14(28)23-11-16-12-26(21(29)30-16)15-2-4-19(18(22)10-15)24-6-8-25(9-7-24)20-5-3-17(13-27)31-20/h2-5,10,13,16H,6-9,11-12H2,1H3,(H,23,28)/t16-/m0/s1
  • InChiKey: IWEZSIGBBHLHDR-INIZCTEOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[[(5S)-3-[3-fluoro-4-[4-(5-formyl-2-thienyl)piperazin-1-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
  • N-[[(5S)-3-[3-fluoro-4-[4-(5-formyl-2-thienyl)-1-piperazinyl]phenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide
  • N-[[(5S)-3-[3-fluoro-4-[4-(5-methanoylthiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanamide
  • N-[[(5S)-3-[3-fluoro-4-[4-(5-formyl-2-thienyl)piperazino]phenyl]-2-keto-oxazolidin-5-yl]methyl]acetamide
  • N-[[(5S)-3-[3-fluoro-4-[4-(5-formyl-2-thienyl)piperazin-1-yl]phenyl]-2-keto-oxazolidin-5-yl]methyl]acetamide

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 dipeptidyl aminopeptidaseprotein 0.1068 0.5685 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0359 0 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1605 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0359 0 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1605 1 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0359 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1605 1 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1068 0.5685 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.1068 0.5685 0.5
Brugia malayi prolyl oligopeptidase family protein 0.1068 0.5685 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1605 1 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1605 1 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1068 0.5685 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1605 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0359 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1068 0.5685 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1605 1 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0359 0 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0359 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 25 mg Kg-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus 562 infected orally dosed Swiss albino mouse after 7 days ChEMBL. 17980588
MIC (functional) < 0.25 ug ml-1 Antibacterial activity against Enterococcus faecalis ATCC 29212 after 24 hrs by agar dilution method ChEMBL. 17980588
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus 562 after 24 hrs by agar dilution method ChEMBL. 17980588
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus 33 after 24 hrs by agar dilution method ChEMBL. 17980588
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Streptococcus pyogenes ATCC 19615 after 24 hrs by agar dilution method ChEMBL. 17980588
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Streptococcus pneumoniae ATCC 6303 after 24 hrs by agar dilution method ChEMBL. 17980588
MIC (functional) = 1 ug ml-1 Antibacterial activity against Staphylococcus aureus ATCC 25923 after 24 hrs by agar dilution method ChEMBL. 17980588
MIC (functional) = 1 ug ml-1 Antibacterial activity against vancomycin-resistant Enterococcus faecium 6A after 24 hrs by agar dilution method ChEMBL. 17980588

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.