Detailed information for compound 1744770

Basic information

Technical information
  • TDR Targets ID: 1744770
  • Name: (4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10 ,13-bis[(2S)-butan-2-yl]-N-[(2S)-1,5-diamino- 1-oxopentan-2-yl]-16-(1H-indol-3-ylmethyl)-N- methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14 ,17-pentazacycloicosane-4-carboxamide
  • MW: 843.047 | Formula: C40H62N10O8S
  • H donors: 9 H acceptors: 8 LogP: 0.4 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCC[C@H](N(C(=O)[C@@H]1CCSCCC(=O)N[C@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)[C@@H](CC)C)[C@H](CC)C)C)C(=O)N
  • InChi: 1S/C40H62N10O8S/c1-6-22(3)33-38(56)47-29(20-31(42)51)36(54)46-27(40(58)50(5)30(35(43)53)13-10-16-41)14-17-59-18-15-32(52)45-28(19-24-21-44-26-12-9-8-11-25(24)26)37(55)48-34(23(4)7-2)39(57)49-33/h8-9,11-12,21-23,27-30,33-34,44H,6-7,10,13-20,41H2,1-5H3,(H2,42,51)(H2,43,53)(H,45,52)(H,46,54)(H,47,56)(H,48,55)(H,49,57)/t22-,23+,27+,28-,29+,30+,33+,34+/m1/s1
  • InChiKey: DZSMONOHOSDSQM-FQBDXTEMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4S,7S,10S,13S,16R)-N-[(1S)-4-amino-1-carbamoyl-butyl]-7-(2-amino-2-oxo-ethyl)-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-10,13-disec-butyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
  • (4S,7S,10S,13S,16R)-N-[(1S)-4-amino-1-carbamoylbutyl]-7-(2-amino-2-oxoethyl)-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-10,13-disec-butyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
  • (4S,7S,10S,13S,16R)-N-[(1S)-4-amino-1-carbamoyl-butyl]-7-(2-amino-2-keto-ethyl)-16-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-N-methyl-10,13-disec-butyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
  • (4S,7S,10S,13S,16R)-7-(2-amino-2-oxo-ethyl)-10,13-bis[(2S)-butan-2-yl]-N-[(2S)-1,5-diamino-1-oxo-pentan-2-yl]-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0048 0.0341 0.5
Brugia malayi MH2 domain containing protein 0.0042 0.0271 0.0271
Echinococcus multilocularis isocitrate dehydrogenase 0.0048 0.0341 0.0341
Trypanosoma cruzi PAB1-binding protein , putative 0.0105 0.1004 1
Loa Loa (eye worm) RNA binding protein 0.0878 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0052 0.0052
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.015 0.1524 0.1524
Trypanosoma cruzi PAB1-binding protein , putative 0.0105 0.1004 1
Schistosoma mansoni tar DNA-binding protein 0.0878 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0878 1 1
Loa Loa (eye worm) Smad1 0.0042 0.0271 0.0271
Loa Loa (eye worm) latrophilin receptor protein 2 0.015 0.1524 0.1524
Schistosoma mansoni hypothetical protein 0.015 0.1524 0.1524
Schistosoma mansoni hypothetical protein 0.0047 0.033 0.033
Plasmodium falciparum ataxin-2 like protein, putative 0.0105 0.1004 1
Brugia malayi MH1 domain containing protein 0.0042 0.0271 0.0271
Echinococcus granulosus smad 0.0042 0.0271 0.0271
Loa Loa (eye worm) MH2 domain-containing protein 0.0042 0.0271 0.0271
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0042 0.0271 0.0271
Toxoplasma gondii LsmAD domain-containing protein 0.0105 0.1004 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0047 0.033 0.033
Brugia malayi hypothetical protein 0.0068 0.0571 0.0571
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0474 0.5291 0.5291
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0341 0.0341
Schistosoma mansoni hypothetical protein 0.015 0.1524 0.1524
Echinococcus granulosus tar DNA binding protein 0.0878 1 1
Brugia malayi Smad1 0.0042 0.0271 0.0271
Brugia malayi Latrophilin receptor protein 2 0.015 0.1524 0.1524
Leishmania major hypothetical protein, conserved 0.0105 0.1004 1
Onchocerca volvulus 0.0149 0.1513 0.7338
Schistosoma mansoni smad1 5 8 and 0.0042 0.0271 0.0271
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0341 0.0341
Schistosoma mansoni Smad4 0.0042 0.0271 0.0271
Brugia malayi latrophilin 2 splice variant baaae 0.0324 0.3548 0.3548
Schistosoma mansoni smad1 5 8 and 0.0042 0.0271 0.0271
Schistosoma mansoni hypothetical protein 0.015 0.1524 0.1524
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.015 0.1524 0.1524
Loa Loa (eye worm) nuclear factor I 0.0023 0.0052 0.0052
Schistosoma mansoni smad 0.0042 0.0271 0.0271
Echinococcus granulosus GPCR family 2 0.015 0.1524 0.1524
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0474 0.5291 0.5291
Loa Loa (eye worm) transcription factor SMAD2 0.0619 0.6977 0.6977
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0047 0.033 0.033
Brugia malayi MH1 domain containing protein 0.0023 0.0052 0.0052
Trypanosoma brucei PAB1-binding protein , putative 0.0105 0.1004 1
Brugia malayi MH1 domain containing protein 0.0023 0.0052 0.0052
Plasmodium falciparum ataxin-2 like protein, putative 0.0105 0.1004 1
Echinococcus multilocularis smad 0.0042 0.0271 0.0271
Loa Loa (eye worm) MH1 domain-containing protein 0.0042 0.0271 0.0271
Loa Loa (eye worm) TAR-binding protein 0.0878 1 1
Brugia malayi Isocitrate dehydrogenase 0.0048 0.0341 0.0341
Plasmodium vivax ataxin-2 like protein, putative 0.0105 0.1004 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0048 0.0341 0.0341
Schistosoma mansoni tar DNA-binding protein 0.0878 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0619 0.6977 0.6977
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0878 1 1
Schistosoma mansoni smad1 5 8 and 0.0042 0.0271 0.0271
Schistosoma mansoni hypothetical protein 0.0324 0.3548 0.3548
Echinococcus multilocularis tar DNA binding protein 0.0878 1 1
Echinococcus multilocularis GPCR, family 2 0.015 0.1524 0.1524
Brugia malayi N-terminal motif family protein 0.0196 0.2062 0.2062
Loa Loa (eye worm) hypothetical protein 0.0196 0.2062 0.2062
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0341 0.0341
Brugia malayi MH1 domain containing protein 0.0042 0.0271 0.0271
Schistosoma mansoni tar DNA-binding protein 0.0878 1 1
Brugia malayi TAR-binding protein 0.0878 1 1
Brugia malayi MH2 domain containing protein 0.0042 0.0271 0.0271
Echinococcus multilocularis Smad4 0.0042 0.0271 0.0271
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0048 0.0341 0.0341
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.015 0.1524 0.1524
Loa Loa (eye worm) isocitrate dehydrogenase 0.0048 0.0341 0.0341
Echinococcus multilocularis mothers against decapentaplegic 5 0.0042 0.0271 0.0271
Brugia malayi MH2 domain containing protein 0.0619 0.6977 0.6977
Brugia malayi Calcitonin receptor-like protein seb-1 0.0474 0.5291 0.5291
Echinococcus granulosus mothers against decapentaplegic 5 0.0042 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.0324 0.3548 0.3548
Loa Loa (eye worm) hypothetical protein 0.0149 0.1513 0.1513
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.015 0.1524 0.1524
Brugia malayi hypothetical protein 0.0105 0.1004 0.1004
Loa Loa (eye worm) hypothetical protein 0.0105 0.1004 0.1004
Brugia malayi isocitrate dehydrogenase 0.0048 0.0341 0.0341
Echinococcus granulosus Smad4 0.0042 0.0271 0.0271
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0048 0.0341 0.0341
Echinococcus granulosus TGF beta signal transducer SmadC 0.0042 0.0271 0.0271
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0042 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.015 0.1524 0.1524
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0196 0.2062 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.015 0.1524 0.1524
Schistosoma mansoni tar DNA-binding protein 0.0878 1 1
Brugia malayi hypothetical protein 0.0149 0.1513 0.1513
Loa Loa (eye worm) hypothetical protein 0.0474 0.5291 0.5291
Schistosoma mansoni hypothetical protein 0.015 0.1524 0.1524
Schistosoma mansoni tar DNA-binding protein 0.0878 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.