Detailed information for compound 1563529

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.382 | Formula: C21H20F3NO6
  • H donors: 4 H acceptors: 5 LogP: 4.18 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-]C(=O)C(F)(F)F.COc1cc2CC[N+](c3c2c(c1O)c1cc(O)c(cc1c3)O)(C)C
  • InChi: 1S/C19H19NO4.C2HF3O2/c1-20(2)5-4-10-8-16(24-3)19(23)18-12-9-15(22)14(21)7-11(12)6-13(20)17(10)18;3-2(4,5)1(6)7/h6-9H,4-5H2,1-3H3,(H2-,21,22,23);(H,6,7)
  • InChiKey: SBKNQDPIZMRYQD-UHFFFAOYSA-N  


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
Trichomonas vaginalis alpha-glucosidase, putative 0.0181 0.1001 0.374
Leishmania major mitochondrial DNA polymerase beta 0.0303 0.2046 1
Trypanosoma cruzi hypothetical protein, conserved 0.0181 0.1001 0.4895
Schistosoma mansoni alpha-glucosidase 0.1178 0.9534 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0181 0.1001 0.374
Plasmodium vivax glutamine-dependent NAD(+) synthetase, putative 0.008 0.0138 1
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0138 0.0633 0.0104
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0181 0.1001 0.374
Onchocerca volvulus 0.0888 0.7049 1
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0138 0.0633 0.2283
Trypanosoma cruzi NAD+ synthase, putative 0.008 0.0138 0.0673
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0138 0.0633 0.2283
Leishmania major glycosyl hydrolase-like protein 0.0127 0.0535 0.2614
Entamoeba histolytica glycogen debranching enzyme, putative 0.0138 0.0633 0.5737
Mycobacterium ulcerans hypothetical protein 0.016 0.0817 0.1052
Brugia malayi dihydrofolate reductase family protein 0.0168 0.089 0.0376
Trichomonas vaginalis alpha-glucosidase, putative 0.0181 0.1001 0.374
Schistosoma mansoni dihydrofolate reductase 0.0168 0.089 0.0801
Loa Loa (eye worm) hypothetical protein 0.0127 0.0535 0.0511
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.1482 0.0906
Trichomonas vaginalis alpha-glucosidase, putative 0.0181 0.1001 0.374
Trichomonas vaginalis maltase-glucoamylase, putative 0.0127 0.0535 0.1894
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0834 0.6591 0.6361
Treponema pallidum NAD synthetase 0.008 0.0138 0.5
Toxoplasma gondii Amylo-alpha-1,6-glucosidase 0.0138 0.0633 0.6323
Mycobacterium tuberculosis Conserved hypothetical protein 0.016 0.0817 0.1472
Loa Loa (eye worm) dihydrofolate reductase 0.0168 0.089 0.0867
Leishmania major NAD synthase, putative 0.008 0.0138 0.0673
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0303 0.2046 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0168 0.089 0.1632
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0127 0.0535 0.1894
Trichomonas vaginalis maltase-glucoamylase, putative 0.0181 0.1001 0.374
Echinococcus granulosus lysosomal alpha glucosidase 0.1232 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0181 0.1001 0.374
Trichomonas vaginalis alpha-glucosidase, putative 0.0127 0.0535 0.1894
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0127 0.0535 0.2614
Trypanosoma brucei glycosyl hydrolase-like protein 0.0127 0.0535 0.2614
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.0678 0.3313
Brugia malayi Alpha-L-fucosidase family protein 0.0834 0.6591 0.6399
Chlamydia trachomatis dihydrofolate reductase 0.0168 0.089 0.5
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0181 0.1001 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.0678 0.3313
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0168 0.089 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.0633 0.0609
Schistosoma mansoni hypothetical protein 0.01 0.0304 0.0177
Brugia malayi Glycosyl hydrolases family 31 protein 0.0181 0.1001 0.0493
Toxoplasma gondii glutamine-dependent NAD(+) synthetase protein, putative 0.008 0.0138 0.1375
Trypanosoma cruzi hypothetical protein, conserved 0.0181 0.1001 0.4895
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0144 0.0678 0.3313
Mycobacterium tuberculosis Arylamine N-acetyltransferase Nat (arylamine acetylase) 0.0619 0.4749 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0181 0.1001 0.0393
Echinococcus multilocularis lysosomal alpha glucosidase 0.1232 1 1
Trypanosoma cruzi NAD+ synthase, putative 0.008 0.0138 0.0673
Leishmania major alpha glucosidase II subunit, putative 0.0181 0.1001 0.4895
Trichomonas vaginalis alpha-glucosidase, putative 0.0127 0.0535 0.1894
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0366 0.2582 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0181 0.1001 0.0978
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0303 0.2046 1
Schistosoma mansoni hypothetical protein 0.0178 0.0971 0.0887
Mycobacterium ulcerans arylamine N-acetyltransferase Nat 0.0619 0.4749 0.7146
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0181 0.1001 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0181 0.1001 1
Schistosoma mansoni alpha glucosidase 0.0181 0.1001 0.0919
Trichomonas vaginalis alpha-glucosidase, putative 0.0127 0.0535 0.1894
Loa Loa (eye worm) alpha-L-fucosidase 0.0834 0.6591 0.6583
Echinococcus multilocularis lysosomal alpha glucosidase 0.1232 1 1
Trypanosoma brucei glucosidase, putative 0.0181 0.1001 0.4895
Trichomonas vaginalis sucrase-isomaltase, putative 0.0181 0.1001 0.374
Brugia malayi hypothetical protein 0.0237 0.1482 0.1001
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0366 0.2582 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.1232 1 1
Echinococcus granulosus dihydrofolate reductase 0.0168 0.089 0.0275
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0127 0.0535 0.1894
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0303 0.2046 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0181 0.1001 0.0393
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0127 0.0535 0.4599
Schistosoma mansoni alpha-l-fucosidase 0.0834 0.6591 0.6868
Schistosoma mansoni alpha-glucosidase 0.1178 0.9534 1
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.0138 0.0633 1
Plasmodium falciparum glutamine-dependent NAD(+) synthetase, putative 0.008 0.0138 1
Mycobacterium ulcerans alpha-L-fucosidase 0.0834 0.6591 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0181 0.1001 0.374
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0168 0.089 0.1166
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0127 0.0535 0.2614
Trichomonas vaginalis alpha-glucosidase, putative 0.0127 0.0535 0.1894
Trichomonas vaginalis nh(3)-dependent NAD(+) synthetase, putative 0.008 0.0138 0.0321
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.1482 0.0906
Echinococcus multilocularis dihydrofolate reductase 0.0168 0.089 0.0275
Trypanosoma brucei NAD+ synthase, putative 0.008 0.0138 0.0673
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0834 0.6591 0.6361
Loa Loa (eye worm) hypothetical protein 0.0237 0.1482 0.146
Trichomonas vaginalis alpha-glucosidase, putative 0.0127 0.0535 0.1894
Brugia malayi Dihydrofolate reductase 0.0168 0.089 0.0376

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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