Detailed information for compound 351352

Basic information

Technical information
  • TDR Targets ID: 351352
  • Name: benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro -2,6-dioxohexan-3-yl]amino]-1-oxopropan-2-yl] carbamate
  • MW: 395.425 | Formula: C19H26FN3O5
  • H donors: 2 H acceptors: 4 LogP: 1.14 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCC(=O)C(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)CCC(=O)N(C)C
  • InChi: 1S/C19H26FN3O5/c1-13(21-19(27)28-12-14-7-5-4-6-8-14)18(26)22-15(16(24)11-20)9-10-17(25)23(2)3/h4-8,13,15H,9-12H2,1-3H3,(H,21,27)(H,22,26)/t13-,15?/m0/s1
  • InChiKey: NBTZKNVHPWRYEI-CFMCSPIPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl N-[(1S)-2-[[4-(dimethylamino)-1-(2-fluoroacetyl)-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]carbamate
  • N-[(1S)-2-[[4-(dimethylamino)-1-(2-fluoro-1-oxoethyl)-4-oxobutyl]amino]-1-methyl-2-oxoethyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxo-hexan-3-yl]amino]-1-oxo-propan-2-yl]carbamate
  • N-[(1S)-2-[[4-(dimethylamino)-1-(2-fluoroacetyl)-4-keto-butyl]amino]-2-keto-1-methyl-ethyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[(6-dimethylamino-1-fluoro-2,6-dioxohexan-3-yl)amino]-1-oxopropan-2-yl]carbamate
  • phenylmethyl N-[(1S)-2-[[4-dimethylamino-1-(2-fluoroacetyl)-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]carbamate
  • N-[(1S)-2-[[4-dimethylamino-1-(2-fluoro-1-oxoethyl)-4-oxobutyl]amino]-1-methyl-2-oxoethyl]carbamic acid phenylmethyl ester
  • N-[(1S)-2-[[4-dimethylamino-1-(2-fluoroacetyl)-4-keto-butyl]amino]-2-keto-1-methyl-ethyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[(6-dimethylamino-1-fluoro-2,6-dioxo-hexan-3-yl)amino]-1-oxo-propan-2-yl]carbamate
  • AIDS-410713
  • AIDS410713
  • Carbamic acid, [(1S)-2-[[4-(dimethylamino)-1-(fluoroacetyl)-4-oxobutyl]amino]-1-methyl-2-oxoethyl]-, phenylmethyl ester

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
Brugia malayi Dihydrofolate reductase 0.4817 0.5657 0.7337
Leishmania major folylpolyglutamate synthetase 0.0208 0.0007 0.0004
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.649 0.7708 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.4817 0.5657 0.7337
Onchocerca volvulus 0.0341 0.017 0.0212
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.8359 1 1
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0208 0.0007 0.5
Echinococcus granulosus dihydrofolate reductase 0.4817 0.5657 0.7337
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.8359 1 1
Onchocerca volvulus 0.649 0.7708 1
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0226 0.0029 0.0028
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.649 0.7708 1
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0341 0.017 0.0212
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.8359 1 1
Onchocerca volvulus 0.0272 0.0085 0.0102
Echinococcus multilocularis dihydrofolate reductase 0.4817 0.5657 0.7337
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0208 0.0007 0.0007
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.1547 0.1648 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.3087 0.3537 0.3532
Loa Loa (eye worm) dihydrofolate reductase 0.4817 0.5657 0.7337
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.4817 0.5657 0.7337
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.1547 0.1648 0.2131
Echinococcus granulosus thymidylate synthase 0.649 0.7708 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.1547 0.1648 0.2131
Schistosoma mansoni dihydrofolate reductase 0.4817 0.5657 0.7337
Chlamydia trachomatis dihydrofolate reductase 0.4817 0.5657 0.5
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0341 0.017 0.0212
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.4817 0.5657 0.7337
Brugia malayi hypothetical protein 0.3087 0.3537 0.4584
Loa Loa (eye worm) thymidylate synthase 0.649 0.7708 1
Brugia malayi dihydrofolate reductase family protein 0.4817 0.5657 0.7337
Echinococcus multilocularis thymidylate synthase 0.649 0.7708 1
Trichomonas vaginalis conserved hypothetical protein 0.3087 0.3537 1
Mycobacterium tuberculosis Hypothetical protein 0.3087 0.3537 0.4584
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.8359 1 1
Brugia malayi thymidylate synthase 0.649 0.7708 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.8359 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.649 0.7708 1
Mycobacterium ulcerans thymidylate synthase 0.649 0.7708 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0341 0.017 0.0212

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM Cytotoxicity against Vero (CCL81) cells ChEMBL. 16451084
EC50 (functional) > 100 uM Inhibitory activity against SARS coronavirus FFMI replication in vero (CCL81) cells ChEMBL. 16451084
EC50 (functional) > 100 uM Inhibitory activity against SARS coronavirus 6109 replication in vero (CCL81) cells ChEMBL. 16451084
EC50 (functional) > 100 uM Inhibitory activity against SARS coronavirus FFMI replication in Caco2 cells ChEMBL. 16451084

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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