Detailed information for compound 222573

Basic information

Technical information
  • TDR Targets ID: 222573
  • Name: 1-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydr o-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-ox o-1,3-oxazolidin-5-yl]methyl]pyrrolidine-2,5- dione
  • MW: 389.378 | Formula: C19H20FN3O5
  • H donors: 0 H acceptors: 3 LogP: 0.97 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCC(=O)N1C[C@H]1CN(C(=O)O1)c1cc(F)c2c(c1)OC[C@H]1N2CCC1
  • InChi: 1S/C19H20FN3O5/c20-14-6-12(7-15-18(14)21-5-1-2-11(21)10-27-15)22-8-13(28-19(22)26)9-23-16(24)3-4-17(23)25/h6-7,11,13H,1-5,8-10H2/t11-,13+/m0/s1
  • InChiKey: AVOCWWGSHYJJNK-WCQYABFASA-N  

Network

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Synonyms

  • 1-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-oxazolidin-5-yl]methyl]pyrrolidine-2,5-dione
  • 1-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-5-oxazolidinyl]methyl]pyrrolidine-2,5-dione
  • 1-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-keto-oxazolidin-5-yl]methyl]pyrrolidine-2,5-quinone

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
Trypanosoma brucei Monooxygenase, putative 0.0213 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0045 0.1185 0.0939
Mycobacterium ulcerans hypothetical protein 0.0213 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0213 1 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0213 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0213 1 0.5
Mycobacterium ulcerans oxidoreductase GMC-type 0.0213 1 1
Trypanosoma brucei kynurenine 3-monooxygenase, putative 0.0213 1 1
Mycobacterium ulcerans oxidoreductase 0.0213 1 1
Plasmodium vivax hypothetical protein, conserved 0.0213 1 1
Mycobacterium ulcerans hypothetical protein 0.0213 1 1
Plasmodium vivax FAD-dependent monooxygenase, putative 0.0213 1 1
Leishmania major hypothetical protein, conserved 0.0213 1 1
Mycobacterium leprae possibleputative FAD-linked oxidoreductase 0.0213 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0213 1 0.5
Wolbachia endosymbiont of Brugia malayi 2-polyprenyl-6-methoxyphenol 4-hydroxylase 0.0213 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.1185 0.0939
Giardia lamblia Nitric oxide synthase, inducible 0.004 0.0914 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0045 0.1185 0.0939
Schistosoma mansoni hypothetical protein 0.0213 1 1
Brugia malayi FAD binding domain containing protein 0.0045 0.1185 1
Leishmania major p450 reductase, putative 0.0045 0.1185 0.0299
Giardia lamblia Hypothetical protein 0.004 0.0914 0.5
Mycobacterium ulcerans FAD-linked oxidoreductase 0.0213 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0045 0.1185 0.0939
Schistosoma mansoni cytochrome P450 reductase 0.0045 0.1185 0.1185
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0045 0.1185 0.0299
Echinococcus multilocularis ubiquinone biosynthesis monooxygenase COQ6 0.0213 1 1
Brugia malayi flavodoxin family protein 0.0045 0.1185 1
Toxoplasma gondii FAD binding domain-containing protein 0.0213 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0213 1 1
Mycobacterium ulcerans FAD-dependent oxidoreductase 0.0213 1 1
Echinococcus multilocularis protein MICAL 3 0.0213 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0028 0.0272 0.0272
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0045 0.1185 0.0299
Loa Loa (eye worm) hypothetical protein 0.0213 1 1
Plasmodium falciparum FAD-dependent monooxygenase, putative 0.0213 1 1
Mycobacterium ulcerans hypothetical protein 0.0213 1 1
Schistosoma mansoni monoxygenase 0.0213 1 1
Toxoplasma gondii FAD binding domain-containing protein 0.0213 1 0.5
Echinococcus granulosus ubiquinone biosynthesis monooxygenase COQ6 0.0213 1 1
Mycobacterium ulcerans oxidoreductase 0.0213 1 1
Echinococcus granulosus protein MICAL 3 0.0213 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0045 0.1185 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0045 0.1185 0.0939
Mycobacterium ulcerans membrane-associated oxidoreductase 0.0213 1 1
Leishmania major hypothetical protein, conserved 0.0213 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0213 1 0.5
Trypanosoma cruzi Monooxygenase, putative 0.0213 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0045 0.1185 0.0939

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 32 ug ml-1 In vitro antibacterial activity against methicillin resistant Staphylococcus aureus ATCC 33591 (S. a. 019) ChEMBL. 12190317
MIC (functional) > 32 ug ml-1 In vitro antibacterial activity against Staphylococcus aureus ATCC 49951 (S. a. 213) ChEMBL. 12190317
MIC (functional) > 32 ug ml-1 In vitro antibacterial activity against Staphylococcus aureus ATCC 29213 (S. a. 035) ChEMBL. 12190317
MIC (functional) > 32 ug ml-1 In vitro antibacterial activity against Enterococcus faecalis ATCC 29212 (E. f. 034) vancomycin sensitive ChEMBL. 12190317
MIC (functional) > 32 ug ml-1 In vitro antibacterial activity against Enterococcus faecalis NCTC 12201 (E. f. 153) vancomycin resistant ChEMBL. 12190317
MIC (functional) > 32 ug ml-1 In vivo antibacterial activity against Enterococcus faecium ATCC 12202 (E.fm 154) vancomycin resistant ChEMBL. 12190317

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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