Detailed information for compound 573266

Basic information

Technical information
  • TDR Targets ID: 573266
  • Name: (2S)-N-[(1R)-2-[[2-[[(1S)-1-[(2-amino-2-oxo-e thyl)carbamoyl]-3-methyl-butyl]amino]-2-oxo-e thyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]-2- [[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-ami no-3-thioxo-propanoyl]amino]-3-(4-hydroxyphen yl)propanoyl]amino]-3-methyl-pentanoyl]amino] -3-hydroxy-butanoyl]amino]butanediamide
  • MW: 940.098 | Formula: C39H61N11O12S2
  • H donors: 13 H acceptors: 12 LogP: -2.61 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)CS)CC(=O)N)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](C=S)N)Cc1ccc(cc1)O)C
  • InChi: 1S/C39H61N11O12S2/c1-6-19(4)31(49-37(60)25(46-33(56)23(40)16-63)12-21-7-9-22(52)10-8-21)38(61)50-32(20(5)51)39(62)47-26(13-28(41)53)36(59)48-27(17-64)35(58)44-15-30(55)45-24(11-18(2)3)34(57)43-14-29(42)54/h7-10,16,18-20,23-27,31-32,51-52,64H,6,11-15,17,40H2,1-5H3,(H2,41,53)(H2,42,54)(H,43,57)(H,44,58)(H,45,55)(H,46,56)(H,47,62)(H,48,59)(H,49,60)(H,50,61)/t19-,20+,23-,24-,25-,26-,27-,31-,32-/m0/s1
  • InChiKey: SJRRTEZQOSELMP-IKNHWLCZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-N-[(1R)-2-[[2-[[(1S)-1-[[(2-amino-2-oxoethyl)amino]-oxomethyl]-3-methylbutyl]amino]-2-oxoethyl]amino]-1-(mercaptomethyl)-2-oxoethyl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-1-oxo-3-thioxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]butanediamide
  • (2S)-N-[(2R)-1-[[2-[[(2S)-1-[(2-azanyl-2-oxo-ethyl)amino]-4-methyl-1-oxo-pentan-2-yl]amino]-2-oxo-ethyl]amino]-1-oxo-3-sulfanyl-propan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanylidene-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]butanediamide
  • (2S)-N-[(1R)-2-[[2-[[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-thioxo-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]succinamide
  • (2S)-N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylidenepropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
  • oxytocin, Thr(4)-Gly(7)-
  • (2S)-N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxo-ethyl)amino]-4-methyl-1-oxo-pentan-2-yl]amino]-2-oxo-ethyl]amino]-1-oxo-3-sulfanyl-propan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylidene-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]butanediamide
  • 60786-59-6
  • (Thr(4),gly(7))OT
  • Oxytocin, 4-L-threonine-7-glycine-
  • Oxytocin, threonyl(4)-glycine(7)-
  • Thr(4)-gly(7)-oxytocin

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
Entamoeba histolytica hypothetical protein 0.0041 0.0359 0.0174
Schistosoma mansoni hypothetical protein 0.0187 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.018 0.9526 0.951
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.107 0.0915
Echinococcus granulosus lysosomal alpha glucosidase 0.018 0.9526 0.951
Echinococcus granulosus transcription factor Dp 1 0.0043 0.0524 0.0212
Schistosoma mansoni eyes absent homolog 0.0099 0.4221 0.4092
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.2175 0.1917
Brugia malayi hypothetical protein 0.0099 0.4221 0.4431
Schistosoma mansoni alpha-glucosidase 0.0155 0.7878 0.7831
Plasmodium vivax ataxin-2 like protein, putative 0.0054 0.1266 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.2175 1
Echinococcus multilocularis transcription factor Dp 1 0.0043 0.0524 0.0212
Brugia malayi Glycosyl hydrolases family 31 protein 0.004 0.0319 0.0335
Brugia malayi Glycosyl hydrolases family 31 protein 0.018 0.9526 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.2175 0.8196
Trypanosoma brucei PAB1-binding protein , putative 0.0054 0.1266 0.418
Loa Loa (eye worm) inositol-1 0.0041 0.0376 0.017
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.2175 0.2001
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0074 0.2584 1
Schistosoma mansoni alpha glucosidase 0.004 0.0319 0.0104
Schistosoma mansoni hypothetical protein 0.0187 1 1
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0376 0.0059
Brugia malayi hypothetical protein 0.0054 0.1266 0.1329
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.107 0.0775
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0376 0.0251
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0376 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.2175 1
Entamoeba histolytica hypothetical protein 0.0041 0.0359 0.0174
Leishmania major hypothetical protein, conserved 0.0054 0.1266 0.418
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0074 0.2584 0.2339
Schistosoma mansoni inositol monophosphatase 0.0041 0.0376 0.0162
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.004 0.0319 0.0109
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.1387 0.1456
Loa Loa (eye worm) hypothetical protein 0.0099 0.4221 0.4301
Brugia malayi hypothetical protein 0.0041 0.0359 0.0377
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0218 0.0229
Schistosoma mansoni alpha-glucosidase 0.0155 0.7878 0.7831
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.2584 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.1266 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.4221 0.4301
Toxoplasma gondii LsmAD domain-containing protein 0.0054 0.1266 0.51
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.018 0.9526 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0074 0.2584 0.2541
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.1266 0.418
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.107 0.0871
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0376 0.0251
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.0376 0.0251
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.2175 0.2001
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0376 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.018 0.9526 0.951
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0359 0.0041
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.107 0.0775
Loa Loa (eye worm) hypothetical protein 0.0056 0.1387 0.1255
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.107 0.0775
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0376 0.0251
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.5769 0.5964
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0376 0.0059
Brugia malayi MH2 domain containing protein 0.0123 0.5769 0.6056
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0074 0.2584 0.2418
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.1266 0.418
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0074 0.2584 0.2712
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.1266 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0376 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.107 0.0871
Schistosoma mansoni hypothetical protein 0.0041 0.0359 0.0144
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0376 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.1387 0.1456
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.1387 0.1255
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.0376 0.0306
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.2584 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0074 0.2584 0.2339
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0074 0.2584 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.107 0.1123
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.2175 1
Echinococcus multilocularis geminin 0.0187 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.2175 0.1917
Entamoeba histolytica hypothetical protein 0.0041 0.0359 0.0174
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0359 0.0041
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.107 0.0775
Schistosoma mansoni inositol monophosphatase 0.0041 0.0376 0.0162
Loa Loa (eye worm) hypothetical protein 0.0054 0.1266 0.1126
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.2584 1
Onchocerca volvulus 0.0104 0.4537 0.5
Brugia malayi Inositol-1 0.0041 0.0376 0.0395
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.2175 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0376 0.0251
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.107 0.0871
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.2175 1
Entamoeba histolytica hypothetical protein 0.0041 0.0359 0.0174
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0095 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.5769 0.5964
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0359 0.0144

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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