Detailed information for compound 1691703

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.428 | Formula: C22H23N2O5+
  • H donors: 5 H acceptors: 4 LogP: 2.46 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)[n+]1ccc2c(c1)c(C)c1c(c2C)[nH]c2c1cc(O)cc2
  • InChi: 1S/C22H22N2O5/c1-10-15-8-24(22-21(28)20(27)17(9-25)29-22)6-5-13(15)11(2)19-18(10)14-7-12(26)3-4-16(14)23-19/h3-8,17,20-22,25-28H,9H2,1-2H3/p+1/t17-,20-,21+,22-/m0/s1
  • InChiKey: PKNVFFTUOHPWON-MVWVFHAYSA-O  


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 ulcerans aldehyde dehydrogenase 0.0071 0.0337 0.701
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0002 0.0041
Echinococcus multilocularis glutamate receptor 2 0.005 0.0116 0.0123
Loa Loa (eye worm) hypothetical protein 0.0039 0.0002 0.0007
Mycobacterium leprae Probable lipase LipE 0.0042 0.0033 0.5
Echinococcus granulosus glutamate NMDA receptor subunit 0.0278 0.2524 0.886
Schistosoma mansoni hypothetical protein 0.0308 0.2848 1
Schistosoma mansoni hypothetical protein 0.0197 0.1668 0.5854
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0033 0.0115
Schistosoma mansoni glutamate receptor NMDA 0.005 0.0116 0.0406
Onchocerca volvulus 0.0042 0.0033 1
Entamoeba histolytica aminopeptidase, putative 0.0039 0 0.5
Toxoplasma gondii aminopeptidase n, putative 0.0985 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0033 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.005 0.0116 0.0123
Brugia malayi RNA, U transporter 1 0.0082 0.0457 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0076 0.0265
Mycobacterium ulcerans lipase LipD 0.0042 0.0033 0.0681
Trichomonas vaginalis esterase, putative 0.0042 0.0033 1
Mycobacterium ulcerans hypothetical protein 0.0042 0.0033 0.0681
Chlamydia trachomatis glutamine binding protein 0.0084 0.0481 0.5
Schistosoma mansoni hypothetical protein 0.0197 0.1668 0.5854
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0076 0.0265
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0117 0.0829 0.0881
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0033 1
Leishmania major hypothetical protein, conserved 0.024 0.2123 1
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0337 0.1184
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0337 0.1184
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0278 0.2524 0.2682
Loa Loa (eye worm) hypothetical protein 0.0042 0.0033 0.0115
Echinococcus granulosus nmda type glutamate receptor 0.0117 0.0829 0.291
Echinococcus multilocularis snurportin 1 0.0308 0.2848 0.3027
Loa Loa (eye worm) hypothetical protein 0.0042 0.0033 0.0115
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0076 0.0265
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0337 0.1589
Brugia malayi beta-lactamase family protein 0.0042 0.0033 0.0716
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0084 0.0481 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0033 0.0033
Schistosoma mansoni glutamate receptor NMDA 0.0278 0.2524 0.886
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0337 0.701
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0076 0.008
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0033 0.0681
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0193 0.4217
Toxoplasma gondii aminopeptidase N, putative 0.0985 1 1
Brugia malayi beta-lactamase 0.0042 0.0033 0.0716
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.005 0.0116 0.0406
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0033 0.0681
Trypanosoma cruzi hypothetical protein, conserved 0.024 0.2123 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0929 0.9409 1
Mycobacterium ulcerans beta-lactamase 0.0042 0.0033 0.0681
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0084 0.0481 0.1876
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0084 0.0481 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0193 0.0677
Brugia malayi beta-lactamase family protein 0.0042 0.0033 0.0716
Schistosoma mansoni hypothetical protein 0.0039 0.0002 0.0007
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0337 0.1184
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0193 0.4217
Loa Loa (eye worm) beta-lactamase 0.0042 0.0033 0.0115
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.005 0.0116 0.0406
Echinococcus granulosus geminin 0.0197 0.1668 0.5854
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0033 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0268 0.2423 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0033 0.0115
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.005 0.0116 0.0123
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0033 1
Leishmania major hypothetical protein, conserved 0.0042 0.0033 0.0154
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0084 0.0481 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0337 0.1274
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0337 0.701
Onchocerca volvulus 0.0042 0.0033 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0076 0.0265
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.005 0.0116 0.0406
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0076 0.0265
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0033 0.0154
Loa Loa (eye worm) hypothetical protein 0.0042 0.0033 0.0115
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0033 0.0154
Trypanosoma cruzi hypothetical protein, conserved 0.024 0.2123 1
Echinococcus granulosus glutamate receptor 2 0.005 0.0116 0.0406
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0076 0.008
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0337 0.0305
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.005 0.0116 0.0123
Trypanosoma brucei hypothetical protein, conserved 0.024 0.2123 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0076 0.1651
Onchocerca volvulus 0.0042 0.0033 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0033 0.0115
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0084 0.0481 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.005 0.0116 0.0123
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0308 0.2848 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0033 0.0716
Loa Loa (eye worm) hypothetical protein 0.0042 0.0033 0.0115
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0193 0.0677
Toxoplasma gondii aminopeptidase N protein 0.0985 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0033 0.0115
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0033 0.0154
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0033 1
Echinococcus multilocularis geminin 0.0197 0.1668 0.1772
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0033 0.0115
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0985 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0076 0.0265
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0337 0.0358
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0033 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.005 0.0116 0.0406
Echinococcus granulosus snurportin 1 0.0308 0.2848 1
Echinococcus multilocularis nmda type glutamate receptor 0.0117 0.0829 0.0881
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0033 0.0035
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0033 0.0115

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.
 
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

No literature references available for this target.

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