Detailed information for compound 1695386

Basic information

Technical information
  • TDR Targets ID: 1695386
  • Name: bis[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-he xadecyl-methylazanium
  • MW: 534.966 | Formula: C35H72N3+
  • H donors: 0 H acceptors: 0 LogP: 11.53 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCC[N+](CCCN1C(C)CCC1C)(CCCN1C(C)CCC1C)C
  • InChi: 1S/C35H72N3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-38(6,30-21-27-36-32(2)23-24-33(36)3)31-22-28-37-34(4)25-26-35(37)5/h32-35H,7-31H2,1-6H3/q+1
  • InChiKey: VMIYNXFWQJSJDA-UHFFFAOYSA-N  

Network

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Synonyms

  • bis[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-hexadecyl-methyl-ammonium
  • bis[3-(2,5-dimethyl-1-pyrrolidinyl)propyl]-hexadecyl-methylammonium
  • cetyl-bis[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-methyl-ammonium
  • bis[3-(2,5-dimethylpyrrolidin-1-yl)propyl]-hexadecyl-methyl-azanium

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 leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1535 0.7457 1
Mycobacterium ulcerans thymidylate synthase 0.1435 0.6935 0.9272
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0735 0.3277 0.4171
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2022 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0683 0.3005 1
Chlamydia trachomatis dihydrofolate reductase 0.1535 0.7457 0.5
Brugia malayi thymidylate synthase 0.1435 0.6935 0.925
Brugia malayi hypothetical protein 0.0683 0.3005 0.3605
Mycobacterium tuberculosis Hypothetical protein 0.0683 0.3005 0.4031
Loa Loa (eye worm) dihydrofolate reductase 0.1535 0.7457 1
Loa Loa (eye worm) thymidylate synthase 0.1435 0.6935 0.925
Onchocerca volvulus 0.023 0.0642 0.0773
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0735 0.3277 0.4171
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2022 1 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1535 0.7457 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2022 1 1
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0162 0.0287 0.0385
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1535 0.7457 1
Echinococcus multilocularis dihydrofolate reductase 0.1535 0.7457 1
Echinococcus granulosus dihydrofolate reductase 0.1535 0.7457 1
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0735 0.3277 1
Onchocerca volvulus 0.0162 0.0287 0.0253
Brugia malayi Dihydrofolate reductase 0.1535 0.7457 1
Brugia malayi dihydrofolate reductase family protein 0.1535 0.7457 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1435 0.6935 0.9272
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2022 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1435 0.6935 0.93
Onchocerca volvulus 0.1435 0.6935 1
Schistosoma mansoni dihydrofolate reductase 0.1535 0.7457 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2022 1 0.5

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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