Detailed information for compound 1112377

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 551.632 | Formula: C33H33N3O5
  • H donors: 4 H acceptors: 4 LogP: 2.58 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](NC(=O)c1ccc(c(c1)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N)CCc1ccccc1
  • InChi: 1S/C33H33N3O5/c34-27(20-24-12-6-2-7-13-24)32(38)35-28-19-17-26(21-30(28)41-22-25-14-8-3-9-15-25)31(37)36-29(33(39)40)18-16-23-10-4-1-5-11-23/h1-15,17,19,21,27,29H,16,18,20,22,34H2,(H,35,38)(H,36,37)(H,39,40)/t27-,29-/m0/s1
  • InChiKey: MMSXGORDRWSTIU-YTMVLYRLSA-N  


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
Echinococcus multilocularis lamin 0.0064 0.4776 0.8677
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0072 0.5504 1
Onchocerca volvulus 0.0064 0.4776 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0064 0.4776 0.4776
Schistosoma mansoni aldehyde dehydrogenase 0.0072 0.5504 1
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.004 0.2699 0.2699
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0039 0.2618 0.8387
Echinococcus multilocularis expressed protein 0.004 0.2699 0.4903
Echinococcus granulosus lamin 0.0064 0.4776 0.8677
Schistosoma mansoni rotamase 0.004 0.2699 0.4903
Schistosoma mansoni inositol monophosphatase 0.0044 0.3062 0.5563
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0072 0.5504 1
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.1178 0.1178
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.1178 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.2618 0.7645
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0044 0.3062 0.5296
Echinococcus multilocularis musashi 0.0064 0.4776 0.8677
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.1178 0.315
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0039 0.2615 0.4751
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0031 0.1927 0.35
Onchocerca volvulus 0.0064 0.4776 0.5
Schistosoma mansoni ap endonuclease 0.0022 0.1178 0.214
Loa Loa (eye worm) intermediate filament protein 0.0064 0.4776 0.4776
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0039 0.2615 0.7627
Trichomonas vaginalis inositol monophosphatase, putative 0.0044 0.3062 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.1927 0.1927
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.5504 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0039 0.2615 0.4751
Echinococcus multilocularis inositol monophosphatase 1 0.0044 0.3062 0.5563
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.1178 0.1178
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.2615 0.7627
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.1178 0.315
Toxoplasma gondii peptidylprolyl isomerase 0.0039 0.2618 0.4442
Schistosoma mansoni lamin 0.0064 0.4776 0.8677
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 1 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0039 0.2664 0.5
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0039 0.2615 0.4751
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.1178 0.1668
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0072 0.5504 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.2615 0.2615
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0034 0.2219 0.2219
Echinococcus granulosus ubiquitin specific protease 41 0.0039 0.2615 0.4751
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.3062 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.1178 0.315
Loa Loa (eye worm) hypothetical protein 0.0064 0.4776 0.4776
Trichomonas vaginalis rotamase, putative 0.004 0.2699 0.8073
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0039 0.2615 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.2618 0.8387
Schistosoma mansoni lamin 0.0064 0.4776 0.8677
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0039 0.2615 0.4435
Trichomonas vaginalis rotamase, putative 0.0039 0.2618 0.7645
Brugia malayi cytoplasmic intermediate filament protein 0.0034 0.2219 0.2219
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.2615 0.8375
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.1178 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.4675 0.4675
Schistosoma mansoni intermediate filament proteins 0.0064 0.4776 0.8677
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.2618 0.8387
Schistosoma mansoni inositol monophosphatase 0.0044 0.3062 0.5563
Echinococcus multilocularis ubiquitin specific protease 41 0.0039 0.2615 0.4751
Toxoplasma gondii exonuclease III APE 0.0022 0.1178 0.1668
Trichomonas vaginalis conserved hypothetical protein 0.004 0.2699 0.8073
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.3062 1
Loa Loa (eye worm) inositol-1 0.0044 0.3062 0.3062
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0039 0.2615 0.4751
Echinococcus multilocularis lamin dm0 0.0064 0.4776 0.8677
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0072 0.5504 1
Loa Loa (eye worm) transcription factor SMAD2 0.0125 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.5504 1
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.2615 0.8375
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0044 0.3062 0.4354
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0044 0.3062 1
Loa Loa (eye worm) hypothetical protein 0.003 0.1826 0.1826
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.1178 0.214
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.1178 0.315
Loa Loa (eye worm) hypothetical protein 0.003 0.1826 0.1826
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.3062 0.5296
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.3062 1
Brugia malayi Inositol-1 0.0044 0.3062 0.3062
Echinococcus granulosus lamin dm0 0.0064 0.4776 0.8677
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.004 0.2699 0.2699
Echinococcus granulosus expressed protein 0.004 0.2699 0.4903
Schistosoma mansoni ap endonuclease 0.0022 0.1178 0.214
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0039 0.2615 0.4751
Brugia malayi Intermediate filament tail domain containing protein 0.0064 0.4776 0.4776
Schistosoma mansoni aldehyde dehydrogenase 0.0072 0.5504 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.3062 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.2615 0.7627
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.3062 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0039 0.2615 0.2615
Echinococcus granulosus intermediate filament protein 0.0064 0.4776 0.8677
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0031 0.1927 0.35
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.2615 0.7627
Echinococcus granulosus inositol monophosphatase 1 0.0044 0.3062 0.5563
Toxoplasma gondii aldehyde dehydrogenase 0.0072 0.5504 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0039 0.2615 0.4751
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0044 0.3062 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0.2664 0.3435
Brugia malayi intermediate filament protein 0.0064 0.4776 0.4776
Mycobacterium ulcerans aldehyde dehydrogenase 0.0072 0.5504 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.1178 0.214
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0039 0.2618 0.4442
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.1178 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.2615 0.8375

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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