Detailed information for compound 584604

Basic information

Technical information
  • TDR Targets ID: 584604
  • Name: (2S)-6-amino-N-[(1S)-1-[[(1S)-1-benzyl-2-oxo- ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2- [[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methyl eneamino)propanoyl]amino]propanoyl]amino]-3-( 1H-indol-3-yl)propanoyl]amino]hexanamide
  • MW: 808.965 | Formula: C44H56N8O7
  • H donors: 8 H acceptors: 7 LogP: 5.46 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C=O)C(C)C)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](N=C)C)Cc1ccc(cc1)O
  • InChi: 1S/C44H56N8O7/c1-27(2)39(44(59)48-32(26-53)22-29-12-6-5-7-13-29)52-41(56)36(16-10-11-21-45)49-43(58)38(24-31-25-47-35-15-9-8-14-34(31)35)51-42(57)37(50-40(55)28(3)46-4)23-30-17-19-33(54)20-18-30/h5-9,12-15,17-20,25-28,32,36-39,47,54H,4,10-11,16,21-24,45H2,1-3H3,(H,48,59)(H,49,58)(H,50,55)(H,51,57)(H,52,56)/t28-,32-,36-,37-,38+,39-/m0/s1
  • InChiKey: AGPBDTZFIQXTPB-LPVZYQQFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-6-amino-N-[(1S)-1-[[[(1S)-1-benzyl-2-oxoethyl]amino]-oxomethyl]-2-methylpropyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methyleneamino)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexanamide
  • (2S)-6-azanyl-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylideneamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-propan-2-yl]amino]butan-2-yl]hexanamide
  • (2S)-6-amino-N-[(1S)-1-[[(1S)-1-benzyl-2-keto-ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methyleneamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
  • (2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylideneamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]hexanamide
  • seglitide
  • (2S)-6-amino-N-[(1S)-1-[[(1S)-1-formyl-2-phenyl-ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methyleneamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
  • (2S)-6-amino-N-[(1S)-1-[[[(1S)-1-formyl-2-phenylethyl]amino]-oxomethyl]-2-methylpropyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methyleneamino)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexanamide
  • (2S)-6-amino-N-[(1S)-1-[[(1S)-1-(benzyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methyleneamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
  • (2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylideneamino)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-propan-2-yl]amino]butan-2-yl]hexanamide
  • 81377-02-8
  • Seglitidum [Latin]
  • Cyclic(N-methyl-L-alanyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-phenylalanyl)
  • Cyclo(N-methyl-L-alanyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-phenylalanyl)
  • Seglitida [Spanish]

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 phosphorylase B kinase beta kpbb 0.007 0.1258 0.0255
Echinococcus multilocularis chromobox protein 1 0.0068 0.1184 0.0141
Trichomonas vaginalis alpha-glucosidase, putative 0.0065 0.1057 0.8404
Brugia malayi phosphorylase B kinase alpha regulatory chain 0.007 0.1258 0.1258
Loa Loa (eye worm) hypothetical protein 0.007 0.1258 0.1258
Schistosoma mansoni ceramide glucosyltransferase 0.02 0.6388 0.6777
Loa Loa (eye worm) ceramide glucosyltransferase 0.02 0.6388 0.6388
Brugia malayi hypothetical protein 0.007 0.1258 0.1258
Trichomonas vaginalis alpha-glucosidase, putative 0.0065 0.1057 0.8404
Schistosoma mansoni alpha-glucosidase 0.0264 0.8923 1
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.02 0.6388 0.7159
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0115 0.0911
Schistosoma mansoni chromobox protein 0.0068 0.1184 0.0161
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0065 0.1057 0.8404
Trichomonas vaginalis maltase-glucoamylase, putative 0.0065 0.1057 0.8404
Trichomonas vaginalis alpha-glucosidase, putative 0.0065 0.1057 0.8404
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0065 0.1057 0.5
Trichomonas vaginalis conserved hypothetical protein 0.007 0.1258 1
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1184 0.9409
Schistosoma mansoni chromobox protein 0.0068 0.1184 0.0161
Loa Loa (eye worm) hypothetical protein 0.007 0.1258 0.1258
Brugia malayi Ceramide glucosyltransferase 0.02 0.6388 0.6388
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0115 0.0129
Echinococcus multilocularis lysosomal alpha glucosidase 0.0291 1 1
Echinococcus granulosus chromobox protein 1 0.0068 0.1184 0.0141
Trichomonas vaginalis sucrase-isomaltase, putative 0.0065 0.1057 0.8404
Loa Loa (eye worm) hypothetical protein 0.007 0.1258 0.1258
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1184 0.9409
Loa Loa (eye worm) myosin heavy chain 0.007 0.1258 0.1258
Trichomonas vaginalis conserved hypothetical protein 0.007 0.1258 1
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0115 0.0911
Trypanosoma cruzi hypothetical protein, conserved 0.0065 0.1057 0.5
Brugia malayi Heterochromatin protein 1 0.0068 0.1184 0.1184
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.1184 0.1184
Echinococcus multilocularis phosphorylase b kinase regulatory 0.007 0.1258 0.0225
Trypanosoma brucei glucosidase, putative 0.0065 0.1057 0.5
Onchocerca volvulus Phosphorylase b kinase regulatory subunit beta homolog 0.007 0.1258 0.141
Echinococcus granulosus ceramide glucosyltransferase 0.02 0.6388 0.5961
Onchocerca volvulus Putative phosphorylase b kinase regulatory subunit alpha 0.007 0.1258 0.141
Onchocerca volvulus 0.0264 0.8923 1
Mycobacterium ulcerans glycosyl hydrolase 0.007 0.1258 0.5
Trichomonas vaginalis conserved hypothetical protein 0.007 0.1258 1
Trypanosoma cruzi hypothetical protein, conserved 0.0065 0.1057 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0065 0.1057 0.1057
Brugia malayi phosphorylase B kinase beta regulatory chain 0.007 0.1258 0.1258
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0065 0.1057 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0065 0.1057 0.1057
Echinococcus granulosus lysosomal alpha glucosidase 0.0291 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0065 0.1057 0.8404
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0291 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0065 0.1057 0.5
Schistosoma mansoni ceramide glucosyltransferase 0.02 0.6388 0.6777
Echinococcus multilocularis ceramide glucosyltransferase 0.02 0.6388 0.5961
Giardia lamblia Ceramide glucosyltransferase 0.0091 0.207 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0065 0.1057 0.5
Schistosoma mansoni phosphorylase B kinase alpha kpb1 0.007 0.1258 0.0255
Loa Loa (eye worm) hypothetical protein 0.007 0.1258 0.1258
Mycobacterium tuberculosis Conserved protein 0.007 0.1258 0.5
Echinococcus granulosus chromobox protein 1 0.0068 0.1184 0.0141
Schistosoma mansoni alpha-glucosidase 0.0264 0.8923 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0065 0.1057 0.8404
Echinococcus granulosus phosphorylase b kinase regulatory 0.007 0.1258 0.0225
Brugia malayi hypothetical protein 0.007 0.1258 0.1258
Trichomonas vaginalis alpha-glucosidase, putative 0.0065 0.1057 0.8404
Echinococcus multilocularis chromobox protein 1 0.0068 0.1184 0.0141
Echinococcus granulosus phosphorylase b kinase regulatory 0.007 0.1258 0.0225
Echinococcus multilocularis phosphorylase b kinase regulatory 0.007 0.1258 0.0225
Echinococcus multilocularis lysosomal alpha glucosidase 0.0291 1 1

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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