Detailed information for compound 258418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.316 | Formula: C17H17N2NaO6
  • H donors: 1 H acceptors: 4 LogP: 0.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2[C@@H]1OCC(=C2C(=O)[O-])C.[Na+]
  • InChi: 1S/C17H18N2O6.Na/c1-10-9-25-16-17(24-2,15(23)19(16)13(10)14(21)22)18-12(20)8-11-6-4-3-5-7-11;/h3-7,16H,8-9H2,1-2H3,(H,18,20)(H,21,22);/q;+1/p-1/t16-,17+;/m1./s1
  • InChiKey: FUNAJUKSQGNBPN-PPPUBMIESA-M  


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
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0261 0.1065 0.0841
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0487 0.3152 0.2336
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0487 0.3152 0.298
Echinococcus granulosus thymidylate synthase 0.0487 0.3152 0.1306
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.1184 0.9616 1
Brugia malayi hypothetical protein 0.0231 0.0788 0.0788
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0988 0.7795 0.5
Brugia malayi Dihydrofolate reductase 0.1225 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0229 0.0766 0.243
Loa Loa (eye worm) matrixin family protein 0.025 0.0957 0.0207
Echinococcus multilocularis thymidylate synthase 0.0487 0.3152 0.1306
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1225 1 1
Echinococcus multilocularis dihydrofolate reductase 0.1225 1 1
Onchocerca volvulus 0.0208 0.0572 0.1816
Chlamydia trachomatis dihydrofolate reductase 0.1225 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0988 0.7795 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0988 0.7795 1
Onchocerca volvulus Matrilysin homolog 0.0229 0.0766 0.243
Mycobacterium ulcerans thymidylate synthase 0.0487 0.3152 0.2336
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1225 1 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.1184 0.9616 0.957
Schistosoma mansoni dihydrofolate reductase 0.1225 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0231 0.0788 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1225 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0988 0.7795 1
Loa Loa (eye worm) dihydrofolate reductase 0.1225 1 1
Loa Loa (eye worm) thymidylate synthase 0.0487 0.3152 0.2584
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.1184 0.9616 0.957
Brugia malayi thymidylate synthase 0.0487 0.3152 0.3152
Onchocerca volvulus 0.0261 0.1065 0.3378
Onchocerca volvulus 0.0487 0.3152 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0487 0.3152 0.3152
Mycobacterium tuberculosis Hypothetical protein 0.0231 0.0788 0.0557
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0988 0.7795 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0988 0.7795 1
Echinococcus granulosus dihydrofolate reductase 0.1225 1 1
Brugia malayi Matrixin family protein 0.025 0.0957 0.0957

Activities

Activity type Activity value Assay description Source Reference
k obs (ADMET) = 346 hr-1 Pseudo first order rate constant of the beta-lactam ring cleavage determined from UV spectra (pH 10, 35 degree C) ChEMBL. 3820224
k obs (ADMET) = 484 hr-1 Pseudo first order rate constant of the beta-lactam ring cleavage determined from 1H NMR spectra ChEMBL. 3820224
MIC (functional) = 100 ug ml-1 Antibacterial activity against E. coli (H) a sensitive gram-negative bacteria ChEMBL. 3546689
MIC (functional) = 100 ug ml-1 Antibacterial activity against E. coli (EC-14) a sensitive gram-negative bacteria ChEMBL. 3546689
MIC (functional) = 200 ug ml-1 Antibacterial activity against E. coli (NIHJ JC-2) a sensitive gram-negative bacteria ChEMBL. 3546689

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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