Detailed information for compound 36245

Basic information

Technical information
  • TDR Targets ID: 36245
  • Name: 7-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-1 -tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine- 3-carboxylic acid; methanesulfonic acid
  • MW: 462.468 | Formula: C18H24F2N4O6S
  • H donors: 3 H acceptors: 7 LogP: -1.07 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)O.F[C@H]1CN(C[C@H]1N)c1nc2c(cc1F)c(=O)c(cn2C(C)(C)C)C(=O)O
  • InChi: 1S/C17H20F2N4O3.CH4O3S/c1-17(2,3)23-5-9(16(25)26)13(24)8-4-10(18)15(21-14(8)23)22-6-11(19)12(20)7-22;1-5(2,3)4/h4-5,11-12H,6-7,20H2,1-3H3,(H,25,26);1H3,(H,2,3,4)/t11-,12+;/m0./s1
  • InChiKey: GLIQBYYXRIYCOH-ZVWHLABXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[(3R,4S)-3-amino-4-fluoro-pyrrolidin-1-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
  • 7-[(3R,4S)-3-amino-4-fluoro-1-pyrrolidinyl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
  • 7-[(3R,4S)-3-azanyl-4-fluoro-pyrrolidin-1-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
  • 7-[(3R,4S)-3-amino-4-fluoro-pyrrolidino]-1-tert-butyl-6-fluoro-4-keto-1,8-naphthyridine-3-carboxylic acid; mesylic acid
  • 7-[(3R,4S)-3-amino-4-fluoro-pyrrolidin-1-yl]-1-tert-butyl-6-fluoro-4-keto-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
  • 7-((4S,3R)-3-Amino-4-fluoropyrrolidinyl)-1-(tert-butyl)-6-fluoro-4-oxohydropyridino[2,3-b]pyridine-3-carboxylic acid, methanesulfonic acid
  • AIDS-111170
  • AIDS111170

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
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0631 1 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0631 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0631 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0631 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0631 1 1
Loa Loa (eye worm) hypothetical protein 0.05 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0631 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0631 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0631 1 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0631 1 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0631 1 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0631 1 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0631 1 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0631 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0631 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0631 1 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0631 1 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0631 1 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0631 1 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0631 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0631 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0631 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0631 1 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.015 ug ml-1 In vitro minimum inhibitory concentration (MIC) against S. aureus Smith A 9537 at 37 degrees C for 18 hr ChEMBL. 2329555
MIC (functional) = 0.06 ug ml-1 In vitro minimum inhibitory concentration(MIC) against Klebsiella pneumoniae A 9664 at 37 degrees C for 18 h. ChEMBL. 2329555
MIC (functional) = 0.25 ug ml-1 In vitro minimum inhibitory concentration (MIC) against Escherichia coli A 15119 at 37 degrees centigrade for 18 h. ChEMBL. 2329555
MIC (functional) = 0.25 ug ml-1 In vitro minimum inhibitory concentration (MIC) against Enterobacter cloacae A 9656 at 37 degrees C for 18 h. ChEMBL. 2329555
MIC (functional) = 0.25 ug ml-1 In vitro minimum inhibitory concentration (MIC) against Escherichia coli A 15119 at 37 degrees centigrade for 18 h. ChEMBL. 2329555
MIC (functional) = 0.5 ug ml-1 In vitro minimum inhibitory concentration (MIC) against E. faecalis A 9808 at 37 degrees C for 18 h. ChEMBL. 2329555
MIC (functional) = 0.5 ug ml-1 In vitro minimum inhibitory concentration (MIC) against Morganella morganii A 15153 at 37 degrees C for 18 h. ChEMBL. 2329555
MIC (functional) = 0.5 ug ml-1 In vitro minimum inhibitory concentration (MIC) against Serratia marcescens A 20019 at 37 degrees C for 18 hr ChEMBL. 2329555
MIC (functional) = 2 ug ml-1 In vitro minimum inhibitory concentration (MIC) against P. aeruginosa A 9843 at 37 degree C for 18 h ChEMBL. 2329555
MIC (functional) = 4 ug ml-1 In vitro minimum inhibitory concentration (MIC) against E. faecium A 24885 at 37 degrees C for 18 h. ChEMBL. 2329555

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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