Detailed information for compound 116312

Basic information

Technical information
  • TDR Targets ID: 116312
  • Name: [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6, 6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimet hylazanium chloride
  • MW: 726.051 | Formula: C27H41ClF13NO4
  • H donors: 0 H acceptors: 2 LogP: 10.85 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[Cl-]
  • InChi: 1S/C27H41F13NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-20(42)45-19(18-41(2,3)4)17-21(43)44-16-15-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40;/h19H,5-18H2,1-4H3;1H/q+1;/p-1/t19-;/m1./s1
  • InChiKey: MXGPACCCBPHOQK-FSRHSHDFSA-M  

Network

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Synonyms

  • [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethyl-ammonium chloride
  • trimethyl-[(2R)-4-oxo-2-(1-oxododecoxy)-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]ammonium chloride
  • [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethyl-azanium chloride
  • [(2R)-4-keto-2-lauroyloxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethyl-ammonium chloride

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
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1506 0.0839 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.093 0.0192 0.2291
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1506 0.0839 0.5
Schistosoma mansoni cytochrome P450 reductase 0.1506 0.0839 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.1506 0.0839 0.5
Echinococcus multilocularis thymidine phosphorylase 0.9664 1 1
Giardia lamblia Hypothetical protein 0.1335 0.0647 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.1506 0.0839 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.1506 0.0839 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.1506 0.0839 0.066
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.2728 0.2211 0.1498
Brugia malayi FAD binding domain containing protein 0.1506 0.0839 1
Plasmodium falciparum nitric oxide synthase, putative 0.1506 0.0839 0.5
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.2728 0.2211 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1506 0.0839 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.1506 0.0839 0.066
Chlamydia trachomatis sulfite reductase 0.093 0.0192 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.1506 0.0839 1
Giardia lamblia Nitric oxide synthase, inducible 0.1335 0.0647 0.5
Trichomonas vaginalis sulfite reductase, putative 0.1506 0.0839 1
Trypanosoma cruzi p450 reductase, putative 0.1506 0.0839 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.1506 0.0839 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1506 0.0839 0.5
Brugia malayi flavodoxin family protein 0.1506 0.0839 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.1506 0.0839 0.066
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.1506 0.0839 0.5
Loa Loa (eye worm) hypothetical protein 0.1506 0.0839 1
Mycobacterium ulcerans thymidine phosphorylase 0.9664 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.1506 0.0839 0.066
Leishmania major p450 reductase, putative 0.1506 0.0839 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.9664 1 1

Activities

Activity type Activity value Assay description Source Reference
clogP = 10.09 Calculated partition coefficient (clogP) ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Staphylococcus aureus ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Streptococcus faecalis ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Escherichia coli ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Proteus vulgaris ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Candida albicans ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Saccharomyces cerevisiae ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Aspergillus fumigatus ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Aspergillus niger ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Mucor mucedo ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Escherichia coli ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Candida albicans ChEMBL. 9632355
MIC (functional) > 100 ug ml-1 Minimal inhibitory concentration agianst Saccharomyces cerevisiae ChEMBL. 9632355

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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