Detailed information for compound 40490

Basic information

Technical information
  • TDR Targets ID: 40490
  • Name: tert-butyl N-[(1S)-1-[5-[(3-benzoyl-2,4-dioxo pyrimidin-1-yl)methyl]-1,2-oxazol-3-yl]-2-met hylpropyl]carbamate
  • MW: 468.502 | Formula: C24H28N4O6
  • H donors: 1 H acceptors: 5 LogP: 2.71 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OC(C)(C)C)N[C@H](c1noc(c1)Cn1ccc(=O)n(c1=O)C(=O)c1ccccc1)C(C)C
  • InChi: 1S/C24H28N4O6/c1-15(2)20(25-22(31)33-24(3,4)5)18-13-17(34-26-18)14-27-12-11-19(29)28(23(27)32)21(30)16-9-7-6-8-10-16/h6-13,15,20H,14H2,1-5H3,(H,25,31)/t20-/m0/s1
  • InChiKey: ZLQATVHIDSEWRA-FQEVSTJZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • tert-butyl N-[(1S)-1-[5-[(3-benzoyl-2,4-dioxo-pyrimidin-1-yl)methyl]isoxazol-3-yl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[5-[(3-benzoyl-2,4-dioxo-1-pyrimidinyl)methyl]-3-isoxazolyl]-2-methylpropyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(1S)-1-[5-[[2,4-dioxo-3-(phenylcarbonyl)pyrimidin-1-yl]methyl]-1,2-oxazol-3-yl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[5-[(3-benzoyl-2,4-diketo-pyrimidin-1-yl)methyl]isoxazol-3-yl]-2-methyl-propyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(1S)-1-[5-[[3-(benzoyl)-2,4-dioxopyrimidin-1-yl]methyl]-1,2-oxazol-3-yl]-2-methylpropyl]carbamate
  • tert-butyl N-[(1S)-1-[5-[[3-(benzoyl)-2,4-dioxo-pyrimidin-1-yl]methyl]isoxazol-3-yl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[5-[[2,4-dioxo-3-(oxo-phenylmethyl)-1-pyrimidinyl]methyl]-3-isoxazolyl]-2-methylpropyl]carbamic acid tert-butyl ester
  • N-[(1S)-1-[5-[[3-(benzoyl)-2,4-diketo-pyrimidin-1-yl]methyl]isoxazol-3-yl]-2-methyl-propyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(1S)-1-[5-[(2,4-dioxo-3-phenylcarbonyl-pyrimidin-1-yl)methyl]-1,2-oxazol-3-yl]-2-methyl-propyl]carbamate
  • AIDS-122344
  • AIDS122344
  • Carbamic acid, [(1S)-1-[5-[(3-benzoyl-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methyl]-3-isoxazolyl]-2-methylpropyl]-, 1,1-dimethylethyl 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
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0803 1 1
Loa Loa (eye worm) hypothetical protein 0.0162 0.1809 1
Brugia malayi Cytochrome P450 family protein 0.0031 0.0138 0.0763
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.002 0 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0177 0.2 0.4741
Trichomonas vaginalis conserved hypothetical protein 0.002 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.002 0 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.035 0.4218 1
Echinococcus multilocularis expressed protein 0.0389 0.4717 0.4717
Trichomonas vaginalis conserved hypothetical protein 0.002 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.002 0 0.5
Brugia malayi Cache domain containing protein 0.0162 0.1809 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0365 0.4409 0.4409
Entamoeba histolytica hypothetical protein 0.002 0 0.5
Entamoeba histolytica hypothetical protein 0.002 0 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.0365 0.4409 0.4409
Schistosoma mansoni serine-rich repeat protein 0.0189 0.2154 0.5105
Schistosoma mansoni hypothetical protein 0.0189 0.2154 0.5105
Entamoeba histolytica hypothetical protein 0.002 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0138 0.0763
Trichomonas vaginalis conserved hypothetical protein 0.002 0 0.5
Echinococcus granulosus expressed protein 0.0389 0.4717 0.4717
Trichomonas vaginalis conserved hypothetical protein 0.002 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 80.02 ug ml-1 Tested for its anti-polio activity against Vesicular stomatitis virus ChEMBL. 11992785
EC50 (functional) = 98.07 ug ml-1 Tested for its anti-polio activity against Coxsackie B virus type-3 ChEMBL. 11992785
Selectivity index (functional) = 1.02 Selectivity index of the compound was determined as the ratio of CC50/EC50 against Coxsackie B virus type-3 ChEMBL. 11992785
Selectivity index (functional) = 1.25 Selectivity index of the compound was determined as the ratio of CC50/EC50 against Vesicular stomatitis virus ChEMBL. 11992785

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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