Detailed information for compound 552822

Basic information

Technical information
  • TDR Targets ID: 552822
  • Name: (2S,5R,6R)-N-[6-[[(2S,5R,6R)-3,3-dimethyl-7-o xo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicy clo[3.2.0]heptane-2-carbonyl]amino]hexyl]-3,3 -dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-t hia-1-azabicyclo[3.2.0]heptane-2-carboxamide
  • MW: 748.954 | Formula: C38H48N6O6S2
  • H donors: 4 H acceptors: 6 LogP: 3.32 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)Cc1ccccc1)NCCCCCCNC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)Cc1ccccc1
  • InChi: 1S/C38H48N6O6S2/c1-37(2)29(43-33(49)27(35(43)51-37)41-25(45)21-23-15-9-7-10-16-23)31(47)39-19-13-5-6-14-20-40-32(48)30-38(3,4)52-36-28(34(50)44(30)36)42-26(46)22-24-17-11-8-12-18-24/h7-12,15-18,27-30,35-36H,5-6,13-14,19-22H2,1-4H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t27-,28-,29+,30+,35-,36-/m1/s1
  • InChiKey: WXHLWNHZNFSZNF-HTCODBRUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S,5R,6R)-N-[6-[[[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-oxomethyl]amino]hexyl]-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
  • (2S,5R,6R)-N-[6-[[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]carbonylamino]hexyl]-3,3-dimethyl-7-oxo-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
  • (2S,5R,6R)-7-keto-N-[6-[[(2S,5R,6R)-7-keto-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]hexyl]-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
  • bis(benzylpenicilloyl)-1,6-diaminohexane
  • (2S,5R,6R)-N-[6-[[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]hexyl]-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
  • (2S,5R,6R)-7-keto-N-[6-[[(2S,5R,6R)-7-keto-3,3-dimethyl-6-[(2-phenylacetyl)amino]4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]hexyl]-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
  • 21291-04-3
  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxamide, N,N'-1,6-hexanediylbis(3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, (2S-(2alpha(2'R*,5'S*,6'S*),5alpha,6beta))-

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
Schistosoma mansoni RAR-like nuclear receptor 0.0031 0.0916 0.0916
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1264 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 0.0916 0.0986
Echinococcus multilocularis ecdysone induced protein 78C 0.0031 0.0916 0.0916
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1264 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0031 0.0916 0.0916
Loa Loa (eye worm) hypothetical protein 0.0031 0.0916 0.0986
Onchocerca volvulus Bile acid receptor homolog 0.0031 0.0916 0.0549
Loa Loa (eye worm) hypothetical protein 0.0031 0.0916 0.0986
Echinococcus granulosus FTZ F1 alpha 0.0031 0.0916 0.0916
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0916 0.0916
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.1264 0.136
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0682 0.0734
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1264 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0031 0.0916 0.0916
Echinococcus granulosus lamin dm0 0.0027 0.0682 0.0682
Loa Loa (eye worm) RNA binding protein 0.0064 0.3014 0.3242
Loa Loa (eye worm) hypothetical protein 0.0027 0.0651 0.07
Schistosoma mansoni hypothetical protein 0.0176 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0031 0.0916 0.0916
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.1264 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3014 0.3014
Echinococcus granulosus lamin 0.0027 0.0682 0.0682
Echinococcus multilocularis thyroid hormone receptor alpha 0.0031 0.0916 0.0916
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0916 0.0916
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0031 0.0916 0.0916
Echinococcus multilocularis tar DNA binding protein 0.0064 0.3014 0.3014
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 0.0916 0.0549
Echinococcus multilocularis FTZ F1 alpha 0.0031 0.0916 0.0916
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0916 0.0986
Loa Loa (eye worm) hypothetical protein 0.0031 0.0916 0.0986
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0164 0.9296 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.1264 0.136
Brugia malayi TAR-binding protein 0.0064 0.3014 0.3242
Onchocerca volvulus 0.0095 0.4944 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.1264 0.5
Brugia malayi ecdysteroid receptor 0.0031 0.0916 0.0986
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0031 0.0916 0.0916
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.1264 0.5
Schistosoma mansoni thyroid hormone receptor 0.0031 0.0916 0.0916
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 0.0916 0.0986
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0031 0.0916 0.0916
Schistosoma mansoni nuclear hormone receptor 0.0031 0.0916 0.0916
Brugia malayi Steroid receptor seven-up type 2 0.0031 0.0916 0.0986
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 0.0916 0.0986
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0682 0.0734
Loa Loa (eye worm) hypothetical protein 0.0031 0.0916 0.0986
Loa Loa (eye worm) hypothetical protein 0.0027 0.0682 0.0734
Echinococcus multilocularis musashi 0.0027 0.0682 0.0682
Echinococcus multilocularis lamin dm0 0.0027 0.0682 0.0682
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.1264 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0031 0.0916 0.0916
Schistosoma mansoni intermediate filament proteins 0.0027 0.0682 0.0682
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.3014 0.3242
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.1264 0.1264
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1264 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0164 0.9296 0.9296
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.1264 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3014 0.3014
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 0.0916 0.0986
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0916 0.0916
Brugia malayi nuclear receptor NHR-88 0.0031 0.0916 0.0986
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0031 0.0916 0.0916
Brugia malayi intermediate filament protein 0.0027 0.0682 0.0734
Schistosoma mansoni hypothetical protein 0.0176 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 0.0916 0.0986
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0031 0.0916 0.0916
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1264 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.3014 0.3242
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0916 0.0986
Trypanosoma brucei glucosidase, putative 0.0036 0.1264 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.9296 0.9296
Schistosoma mansoni alpha-glucosidase 0.0141 0.7859 0.7859
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.1264 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 0.0916 0.0986
Brugia malayi steroid hormone receptor 0.0031 0.0916 0.0986
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0031 0.0916 0.0916
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0031 0.0916 0.0916
Loa Loa (eye worm) hypothetical protein 0.0031 0.0916 0.0986
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.1264 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0916 0.0986
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1264 0.5
Schistosoma mansoni lamin 0.0027 0.0682 0.0682
Echinococcus multilocularis lysosomal alpha glucosidase 0.0164 0.9296 0.9296
Brugia malayi nuclear hormone receptor 0.0031 0.0916 0.0986
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 0.0916 0.0986
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0031 0.0916 0.0916
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 0.0916 0.0986
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 0.0916 0.0986
Schistosoma mansoni thyroid hormone receptor 0.0031 0.0916 0.0916
Echinococcus multilocularis lamin 0.0027 0.0682 0.0682
Schistosoma mansoni coup transcription factor 0.0031 0.0916 0.0916
Brugia malayi Nuclear hormone receptor-like 1 0.0031 0.0916 0.0986
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 0.0916 0.0986
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0031 0.0916 0.0916
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0031 0.0916 0.0916
Onchocerca volvulus 0.0031 0.0916 0.0549
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0916 0.0986
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0682 0.0734
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.1264 0.1264
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1264 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 0.0916 0.0986
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0916 0.0916
Echinococcus multilocularis geminin 0.0176 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0031 0.0916 0.0916
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0916 0.0986
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 0.0916 0.0549
Brugia malayi Glycosyl hydrolases family 31 protein 0.0164 0.9296 1
Brugia malayi RNA binding protein 0.0064 0.3014 0.3242
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3014 0.3014
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 0.0916 0.0986
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 0.0916 0.0986
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 0.0916 0.0986
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 0.0916 0.0986
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0916 0.0986
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3014 0.3014
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0031 0.0916 0.0916
Schistosoma mansoni lamin 0.0027 0.0682 0.0682
Loa Loa (eye worm) hypothetical protein 0.0031 0.0916 0.0986
Loa Loa (eye worm) TAR-binding protein 0.0064 0.3014 0.3242
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.1264 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0031 0.0916 0.0986
Loa Loa (eye worm) hypothetical protein 0.0031 0.0916 0.0986
Schistosoma mansoni alpha glucosidase 0.0036 0.1264 0.1264
Schistosoma mansoni alpha-glucosidase 0.0141 0.7859 0.7859
Loa Loa (eye worm) hypothetical protein 0.0031 0.0916 0.0986
Schistosoma mansoni retinoic acid receptor RXR 0.0031 0.0916 0.0916
Echinococcus granulosus intermediate filament protein 0.0027 0.0682 0.0682
Schistosoma mansoni steroid hormone receptor ad4bp 0.0031 0.0916 0.0916
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3014 0.3014
Echinococcus granulosus tar DNA binding protein 0.0064 0.3014 0.3014

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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