Detailed information for compound 1752223

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 645.787 | Formula: C31H39N3O8S2
  • H donors: 2 H acceptors: 6 LogP: 3.38 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@@H](Oc2c(CC1=O)cc(cc2)NS(=O)(=O)c1ccc(cc1)OC)CN(S(=O)(=O)c1ccc(cc1)C)C)C
  • InChi: 1S/C31H39N3O8S2/c1-21-6-11-28(12-7-21)44(39,40)33(4)19-30-22(2)18-34(23(3)20-35)31(36)17-24-16-25(8-15-29(24)42-30)32-43(37,38)27-13-9-26(41-5)10-14-27/h6-16,22-23,30,32,35H,17-20H2,1-5H3/t22-,23+,30-/m0/s1
  • InChiKey: SNIGNKPVDZVDAT-BURCIIJTSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Onchocerca volvulus 0.0176 0.1673 0.0425
Entamoeba histolytica protein kinase domain containing protein 0.0099 0.042 1
Loa Loa (eye worm) sema domain-containing protein 0.0166 0.1513 0.1719
Brugia malayi Sema domain containing protein 0.0166 0.1513 0.1719
Brugia malayi Sodium:solute symporter family protein 0.0176 0.1673 0.19
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0073 0 0.5
Loa Loa (eye worm) TK/FAK protein kinase 0.0616 0.8802 1
Echinococcus granulosus high affinity choline transporter 1 0.0176 0.1673 0.1673
Schistosoma mansoni inositol transporter 0.069 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0073 0.0002 0.0003
Echinococcus multilocularis protein tyrosine kinase 0.0609 0.8689 0.8689
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0626 0.8953 0.8953
Schistosoma mansoni hypothetical protein 0.0166 0.1513 0.1513
Schistosoma mansoni semaphorin 5-related 0.0166 0.1513 0.1513
Loa Loa (eye worm) hypothetical protein 0.0166 0.1513 0.1719
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0148 0.122 0.122
Schistosoma mansoni high-affinity choline transporter 0.0176 0.1673 0.1673
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Brugia malayi Plexin repeat family protein 0.0398 0.5266 0.5983
Echinococcus multilocularis high affinity choline transporter 1 0.0176 0.1673 0.1673
Brugia malayi Sema domain containing protein 0.0166 0.1513 0.1719
Echinococcus multilocularis sodium:glucose cotransporter 2 0.069 1 1
Schistosoma mansoni plexin 0.0398 0.5266 0.5266
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0176 0.1673 0.19
Loa Loa (eye worm) hypothetical protein 0.0166 0.1513 0.1719
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0148 0.122 0.1386
Echinococcus multilocularis semaphorin 5B 0.0166 0.1513 0.1513
Schistosoma mansoni hypothetical protein 0.0232 0.2573 0.2573
Brugia malayi hypothetical protein 0.0166 0.1513 0.1719
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0176 0.1673 1
Echinococcus multilocularis plexin a4 0.0471 0.6446 0.6446
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 0.1513 0.1719
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0616 0.8802 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.0817 0.0928
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0148 0.122 0.122
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0148 0.122 0.5
Brugia malayi GH02984p 0.0176 0.1673 0.19
Echinococcus granulosus semaphorin 5B 0.0166 0.1513 0.1513
Schistosoma mansoni sodium/solute symporter 0.0176 0.1673 0.1673
Loa Loa (eye worm) hypothetical protein 0.0398 0.5266 0.5983
Loa Loa (eye worm) hypothetical protein 0.0232 0.2573 0.2923
Loa Loa (eye worm) hypothetical protein 0.0166 0.1513 0.1719
Echinococcus granulosus solute carrier family 5 0.069 1 1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0073 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0176 0.1673 0.19
Echinococcus granulosus semaphorin 1A 0.0166 0.1513 0.1513
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0176 0.1673 0.1673
Entamoeba histolytica tyrosin kinase, putative 0.0099 0.042 1
Brugia malayi diacylglycerol acyltransferase 0.0148 0.122 0.1386
Echinococcus granulosus sodium:myo inositol cotransporter 0.069 1 1
Echinococcus multilocularis hypothetical protein 0.0166 0.1513 0.1513
Schistosoma mansoni hypothetical protein 0.0166 0.1513 0.1513
Loa Loa (eye worm) hypothetical protein 0.0166 0.1513 0.1719
Onchocerca volvulus 0.0398 0.5266 1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0073 0 0.5
Loa Loa (eye worm) sema domain-containing protein 0.0166 0.1513 0.1719
Brugia malayi Immunoglobulin I-set domain containing protein 0.0073 0.0002 0.0003
Loa Loa (eye worm) plexin A 0.0471 0.6446 0.7324
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0073 0 0.5
Echinococcus multilocularis sodium:myo inositol cotransporter 0.069 1 1
Brugia malayi hypothetical protein 0.0166 0.1513 0.1719
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Echinococcus multilocularis solute carrier family 5 0.069 1 1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0073 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0148 0.122 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 0.1513 0.1719
Echinococcus granulosus plexin a4 0.0471 0.6446 0.6446
Schistosoma mansoni plexin 0.0232 0.2573 0.2573
Brugia malayi plexin A 0.0471 0.6446 0.7324
Schistosoma mansoni tyrosine kinase 0.0609 0.8689 0.8689
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0148 0.122 0.122
Echinococcus granulosus sodium:glucose cotransporter 2 0.069 1 1
Echinococcus granulosus protein tyrosine kinase 0.0609 0.8689 0.8689
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0176 0.1673 0.1673
Schistosoma mansoni inositol transporter 0.069 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.

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