Detailed information for compound 403099

Basic information

Technical information
  • TDR Targets ID: 403099
  • Name: (4S)-5-[[(2S)-1-[[(2S,7S)-1,8-bis[[(2S)-5-ami no-1-hydroxy-1-oxopentan-2-yl]amino]-7-[[(2S) -4-hydroxy-2-[[(2S)-5-hydroxy-5-oxo-2-[[(2S)- 5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]a mino]-4-oxobutanoyl]amino]-1,8-dioxooctan-2-y l]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino] -5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]a mino]pentanoic acid
  • MW: 1143.12 | Formula: C46H70N12O22
  • H donors: 18 H acceptors: 22 LogP: -11.6 Rotable bonds: 47
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)O)CC(=O)O)CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)O)CC(=O)O
  • InChi: 1S/C46H70N12O22/c47-17-3-7-27(45(77)78)55-37(69)21(51-43(75)29(19-35(65)66)57-41(73)25(11-15-33(61)62)53-39(71)23-9-13-31(59)49-23)5-1-2-6-22(38(70)56-28(46(79)80)8-4-18-48)52-44(76)30(20-36(67)68)58-42(74)26(12-16-34(63)64)54-40(72)24-10-14-32(60)50-24/h21-30H,1-20,47-48H2,(H,49,59)(H,50,60)(H,51,75)(H,52,76)(H,53,71)(H,54,72)(H,55,69)(H,56,70)(H,57,73)(H,58,74)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,77,78)(H,79,80)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m0/s1
  • InChiKey: MXFOYTQOZKEIPB-MJSVPROOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4S)-5-[[(1S)-1-[[(1S,6S)-7-[[(1S)-4-amino-1-carboxy-butyl]amino]-1-[[(1S)-4-amino-1-carboxy-butyl]carbamoyl]-6-[[(2S)-4-hydroxy-2-[[(2S)-5-hydroxy-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxo-butanoyl]amino]-7-oxo-heptyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
  • (4S)-5-[[(1S)-1-[[[(1S,6S)-7-[[(1S)-4-amino-1-carboxybutyl]amino]-1-[[[(1S)-4-amino-1-carboxybutyl]amino]-oxomethyl]-6-[[(2S)-4-hydroxy-2-[[(2S)-5-hydroxy-1,5-dioxo-2-[[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]amino]pentyl]amino]-1,4-dioxobutyl]amino]-7-oxoheptyl]amino]-oxomethyl]-3-hydroxy-3-oxopropyl]amino]-5-oxo-4-[[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]amino]pentanoic acid
  • (4S)-5-[[(2S)-1-[[(2S,7S)-1,8-bis[[(2S)-5-azanyl-1-hydroxy-1-oxo-pentan-2-yl]amino]-7-[[(2S)-4-hydroxy-2-[[(2S)-5-hydroxy-5-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-4-oxo-butanoyl]amino]-1,8-dioxo-octan-2-yl]amino]-4-hydroxy-1,4-dioxo-butan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidin-2-yl]carbonylamino]pentanoic acid
  • (4S)-5-[[(1S)-1-[[(1S,6S)-7-[[(1S)-4-amino-1-carboxy-butyl]amino]-1-[[(1S)-4-amino-1-carboxy-butyl]carbamoyl]-6-[[(2S)-4-hydroxy-2-[[(2S)-5-hydroxy-5-keto-2-[[(2S)-5-ketoprolyl]amino]pentanoyl]amino]-4-keto-butanoyl]amino]-7-keto-heptyl]carbamoyl]-3-hydroxy-3-keto-propyl]amino]-5-keto-4-[[(2S)-5-ketoprolyl]amino]valeric acid
  • (4S)-5-[[(1S)-1-[[(1S,6S)-7-[[(1S)-4-amino-1-carboxy-butyl]amino]-1-[[(1S)-4-amino-1-carboxy-butyl]carbamoyl]-6-[[(2S)-4-hydroxy-2-[[(2S)-5-hydroxy-5-keto-2-(pyroglutamoylamino)pentanoyl]amino]-4-keto-butanoyl]amino]-7-keto-heptyl]carbamoyl]-3-hydroxy-3-keto-propyl]amino]-5-keto-4-(pyroglutamoylamino)valeric acid
  • (4S)-5-[[(2S)-1-[[(2S,7S)-1,8-bis[[(2S)-5-amino-1-hydroxy-1-oxo-pentan-2-yl]amino]-7-[[(2S)-4-hydroxy-2-[[(2S)-5-hydroxy-5-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-4-oxo-butanoyl]amino]-1,8-dioxo-octan-2-yl]amino]-4-hydroxy-1,4-dioxo-butan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidin-2-yl]carbonylamino]pentanoic acid

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
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0068 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0086 0.0293 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0659 1 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0659 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0086 0.0293 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0659 1 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0659 1 1
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0068 0 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0659 1 1
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0068 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0086 0.0293 0.5
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0068 0 0.5
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0068 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0086 0.0293 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0068 0 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0068 0 0.5
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0068 0 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0659 1 0.5
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0068 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0086 0.0293 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0659 1 1
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0068 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Relative potency (functional) < 0.000001 Relative potency for induction of Colony-Stimulating activity(CSA) of C6 stromal line. ChEMBL. 8809169

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.

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