Detailed information for compound 225103

Basic information

Technical information
  • TDR Targets ID: 225103
  • Name: methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-me thyl-2-(phenylmethoxycarbonylamino)butanoyl]p yrrolidine-2-carbonyl]amino]butanoyl]-1,3-ben zoxazole-6-carboxylate
  • MW: 606.666 | Formula: C32H38N4O8
  • H donors: 2 H acceptors: 6 LogP: 5 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)c1ccc2c(c1)oc(n2)C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
  • InChi: 1S/C32H38N4O8/c1-18(2)25(27(37)29-33-22-14-13-21(31(40)42-5)16-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/t23-,25-,26-/m0/s1
  • InChiKey: VQGVXSOUZIRJMQ-RNXOBYDBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]-1,3-benzoxazole-6-carboxylate
  • 2-[(2S)-2-[[[(2S)-1-[(2S)-2-(benzyloxycarbonylamino)-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]-1,3-benzoxazole-6-carboxylic acid methyl ester
  • methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]carbonylamino]butanoyl]-1,3-benzoxazole-6-carboxylate
  • 2-[(2S)-2-[[(2S)-1-[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]prolyl]amino]-3-methyl-butanoyl]-1,3-benzoxazole-6-carboxylic acid methyl ester
  • 2-[(2S)-3-methyl-2-[[[(2S)-1-[(2S)-3-methyl-1-oxo-2-[[oxo-(phenylmethoxy)methyl]amino]butyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxobutyl]-1,3-benzoxazole-6-carboxylic acid methyl ester
  • 2-[(2S)-2-[[(2S)-1-[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]-1,3-benzoxazole-6-carboxylic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens elastase, neutrophil expressed Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.1123 0.409 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.1716 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.1716 1 0.5
Entamoeba histolytica adenosine deaminase, putative 0.1716 1 1
Trypanosoma cruzi AMP deaminase, putative 0.1123 0.409 1
Echinococcus granulosus adenosine deaminase 0.1716 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.1716 1 0.5
Schistosoma mansoni adenosine deaminase-related 0.1716 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.1123 0.409 1
Echinococcus multilocularis adenosine deaminase 0.1716 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.1716 1 1
Trypanosoma brucei AMP deaminase, putative 0.1123 0.409 0.5
Treponema pallidum adenosine deaminase 0.1716 1 0.5
Leishmania major AMP deaminase, putative 0.1123 0.409 0.409
Trichomonas vaginalis adenosine deaminase, putative 0.1716 1 0.5
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.1123 0.409 0.409
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.1123 0.409 0.5
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.1123 0.409 0.409
Leishmania major adenine aminohydrolase 0.1716 1 1
Loa Loa (eye worm) hypothetical protein 0.1004 0.2902 0.2902
Entamoeba histolytica adenosine deaminase, putative 0.1716 1 1
Plasmodium vivax adenosine deaminase, putative 0.1716 1 1
Loa Loa (eye worm) hypothetical protein 0.1004 0.2902 0.2902
Plasmodium falciparum adenosine deaminase 0.1716 1 1
Mycobacterium ulcerans adenosine deaminase 0.1716 1 0.5
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.1123 0.409 0.409
Onchocerca volvulus Adenosine deaminase homolog 0.1716 1 1
Trypanosoma brucei AMP deaminase, putative 0.1123 0.409 0.5
Loa Loa (eye worm) hypothetical protein 0.1004 0.2902 0.2902
Trypanosoma cruzi AMP deaminase, putative 0.1123 0.409 1
Loa Loa (eye worm) AMP deaminase 0.1123 0.409 0.409
Trypanosoma brucei AMP deaminase, putative 0.1123 0.409 0.5
Trypanosoma cruzi AMP deaminase, putative 0.1123 0.409 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.1716 1 0.5
Schistosoma mansoni adenosine deaminase 0.1716 1 1
Onchocerca volvulus AMP deaminase 2 homolog 0.1123 0.409 0.409
Trypanosoma cruzi AMP deaminase, putative 0.1123 0.409 1
Loa Loa (eye worm) hypothetical protein 0.1716 1 1
Trypanosoma cruzi AMP deaminase, putative 0.1123 0.409 1
Loa Loa (eye worm) hypothetical protein 0.1004 0.2902 0.2902

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.55 nM Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa ChEMBL. 7562931
Ki (binding) = 0.55 nM Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa ChEMBL. 7562931

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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