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

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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