Detailed information for compound 948886

Basic information

Technical information
  • TDR Targets ID: 948886
  • Name: (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl amino]-4-methylsulfanylbutanoic acid
  • MW: 291.407 | Formula: C13H25NO4S
  • H donors: 2 H acceptors: 2 LogP: -0.66 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@@H](C(=O)O)NCCC1OCC(CO1)(C)C
  • InChi: 1S/C13H25NO4S/c1-13(2)8-17-11(18-9-13)4-6-14-10(12(15)16)5-7-19-3/h10-11,14H,4-9H2,1-3H3,(H,15,16)/t10-/m0/s1
  • InChiKey: FXXVBORZBXXYMS-JTQLQIEISA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylsulfanyl-butanoic acid
  • (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-(methylthio)butanoic acid
  • (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-(methylthio)butyric acid

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
Loa Loa (eye worm) hypothetical protein 0.0049 0.0805 0.1215
Schistosoma mansoni sphingosine kinase A B 0.0161 0.6624 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0098 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0595 0.0762
Mycobacterium tuberculosis Conserved protein 0.0161 0.6624 0.659
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0098 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0098 0.5
Loa Loa (eye worm) beta-lactamase 0.0035 0.0098 0.0148
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0098 0.5
Mycobacterium ulcerans hypothetical protein 0.0161 0.6624 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0805 0.1215
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0595 0.0899
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0595 0.0899
Schistosoma mansoni sphingoid long chain base kinase 0.0161 0.6624 1
Onchocerca volvulus 0.0035 0.0098 0.5
Onchocerca volvulus 0.0035 0.0098 0.5
Onchocerca volvulus 0.0035 0.0098 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0805 1
Brugia malayi beta-lactamase family protein 0.0035 0.0098 0.1221
Entamoeba histolytica hypothetical protein, conserved 0.0161 0.6624 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0595 0.0762
Trichomonas vaginalis esterase, putative 0.0035 0.0098 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0098 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0098 0.5
Toxoplasma gondii ABC1 family protein 0.0035 0.0098 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0595 0.0899
Loa Loa (eye worm) hypothetical protein 0.0035 0.0098 0.0148
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0098 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0098 0.0148
Brugia malayi beta-lactamase family protein 0.0035 0.0098 0.1221
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0098 0.0148
Loa Loa (eye worm) hypothetical protein 0.0035 0.0098 0.0148
Leishmania major hypothetical protein, conserved 0.0035 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0098 0.0148
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0098 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0595 0.0762
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0098 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0595 0.0762
Loa Loa (eye worm) hypothetical protein 0.0035 0.0098 0.0148
Loa Loa (eye worm) hypothetical protein 0.0035 0.0098 0.0148
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0098 0.1221
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0098 0.5
Echinococcus granulosus sphingosine kinase 1 0.0161 0.6624 1
Brugia malayi beta-lactamase 0.0035 0.0098 0.1221
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0098 0.0148
Loa Loa (eye worm) hypothetical protein 0.0161 0.6624 1
Echinococcus multilocularis sphingosine kinase 1 0.0161 0.6624 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0595 0.0899
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0805 1
Mycobacterium leprae Probable lipase LipE 0.0035 0.0098 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0595 0.7395
Loa Loa (eye worm) hypothetical protein 0.0035 0.0098 0.0148

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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