Detailed information for compound 73415

Basic information

Technical information
  • TDR Targets ID: 73415
  • Name: 1-[[2-[2-(2-dodecanoyloxypropylcarbamoyl)phen yl]disulfanylbenzoyl]amino]propan-2-yl dodeca noate
  • MW: 785.151 | Formula: C44H68N2O6S2
  • H donors: 2 H acceptors: 4 LogP: 13.55 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCC(=O)OC(CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(OC(=O)CCCCCCCCCCC)C)C
  • InChi: 1S/C44H68N2O6S2/c1-5-7-9-11-13-15-17-19-21-31-41(47)51-35(3)33-45-43(49)37-27-23-25-29-39(37)53-54-40-30-26-24-28-38(40)44(50)46-34-36(4)52-42(48)32-22-20-18-16-14-12-10-8-6-2/h23-30,35-36H,5-22,31-34H2,1-4H3,(H,45,49)(H,46,50)
  • InChiKey: SXIYHHBAIJTCSX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[[2-[2-(2-dodecanoyloxypropylcarbamoyl)phenyl]disulfanylbenzoyl]amino]-1-methyl-ethyl] dodecanoate
  • dodecanoic acid [1-methyl-2-[[oxo-[2-[2-[oxo-[2-(1-oxododecoxy)propylamino]methyl]phenyl]disulfanylphenyl]methyl]amino]ethyl] ester
  • 1-[[2-[2-(2-dodecanoyloxypropylcarbamoyl)phenyl]disulfanylphenyl]carbonylamino]propan-2-yl dodecanoate
  • lauric acid [2-[[2-[2-(2-lauroyloxypropylcarbamoyl)phenyl]disulfanylbenzoyl]amino]-1-methyl-ethyl] ester
  • 78010-17-0
  • 2,2'-Dithiobis[N-(2-(lauroxyloxy)propyl]benzamide]
  • AIDS-010989
  • 2,2'-Dithiobis(N-(2-(lauroxyloxy)propyl)benzamide)
  • AIDS010989

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
Echinococcus multilocularis purine nucleoside phosphorylase 0.3103 0.7003 0.5766
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0082 0.0112 0.0112
Trichomonas vaginalis conserved hypothetical protein 0.1314 0.2921 0.2686
Toxoplasma gondii Purine nucleoside phosphorylase 0.365 0.825 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.4417 1 1
Treponema pallidum uridine phosphorylase (udp) 0.365 0.825 1
Leishmania major methylthioadenosine phosphorylase, putative 0.1314 0.2921 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1314 0.2921 0.2686
Schistosoma mansoni purine nucleoside phosphorylase 0.4417 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.1314 0.2921 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1314 0.2921 0.2686
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0059 0.0058 0.0058
Plasmodium falciparum purine nucleoside phosphorylase 0.365 0.825 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.4417 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1314 0.2921 0.2686
Trichomonas vaginalis conserved hypothetical protein 0.1314 0.2921 0.2686
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0052 0.0042 0.0042
Trypanosoma cruzi nucleoside phosphorylase, putative 0.1314 0.2921 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.3103 0.7003 0.5766
Trypanosoma brucei uridine phosphorylase 0.1314 0.2921 0.5
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.4417 1 1
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.1314 0.2921 0.2921
Echinococcus multilocularis purine nucleoside phosphorylase 0.4417 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.4417 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1314 0.2921 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.4417 1 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0082 0.0112 0.0112
Echinococcus multilocularis purine nucleoside phosphorylase 0.4417 1 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.4417 1 1
Loa Loa (eye worm) hypothetical protein 0.3103 0.7003 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.365 0.825 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.1314 0.2921 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.4417 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1314 0.2921 0.2686
Leishmania major nucleoside phosphorylase-like protein 0.1314 0.2921 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.4417 1 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.365 0.825 0.5
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.4417 1 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0082 0.0112 0.0112
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.365 0.825 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0059 0.0058 0.0058
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.365 0.825 0.8192
Mycobacterium ulcerans purine nucleoside phosphorylase 0.4417 1 1
Chlamydia trachomatis AMP nucleosidase 0.1314 0.2921 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1314 0.2921 0.5
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.4417 1 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.4417 1 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.3103 0.7003 0.5766
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.365 0.825 0.8192
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.365 0.825 1
Echinococcus granulosus purine nucleoside phosphorylase 0.4417 1 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.1314 0.2921 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0059 0.0058 0.0058
Echinococcus multilocularis purine nucleoside phosphorylase 0.4417 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.4417 1 1
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.1314 0.2921 0.2921
Mycobacterium tuberculosis Hypothetical protein 0.1314 0.2921 0.2921
Echinococcus multilocularis purine nucleoside phosphorylase 0.4417 1 1
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0115 0.0187 0.0187
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.1314 0.2921 0.2921
Mycobacterium tuberculosis Conserved hypothetical protein 0.1314 0.2921 0.2921
Schistosoma mansoni purine nucleoside phosphorylase 0.4417 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.4417 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.4417 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1314 0.2921 0.2686

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 3.13 ug ml-1 Antibacterial activity against Mycobacterium tuberculosis H37Rv. ChEMBL. 3934384
MIC (functional) = 3.13 ug ml-1 Antibacterial activity against Mycobacterium tuberculosis H37Rv. ChEMBL. 3934384
MIC (functional) = 50 ug ml-1 Antibacterial activity against Mycobacterium kansasii ChEMBL. 3934384
MIC (functional) = 100 ug ml-1 Antibacterial activity against Mycobacterium intracellulare. ChEMBL. 3934384

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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