Detailed information for compound 1710628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 624.705 | Formula: C31H36N4O8S
  • H donors: 3 H acceptors: 5 LogP: 3.32 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@@H](C)[C@@H](CN(C(=O)Nc2ccc3c(c2)OCO3)C)Oc2c(C1=O)cccc2NS(=O)(=O)c1ccc(cc1)C)C
  • InChi: 1S/C31H36N4O8S/c1-19-8-11-23(12-9-19)44(39,40)33-25-7-5-6-24-29(25)43-28(20(2)15-35(30(24)37)21(3)17-36)16-34(4)31(38)32-22-10-13-26-27(14-22)42-18-41-26/h5-14,20-21,28,33,36H,15-18H2,1-4H3,(H,32,38)/t20-,21-,28-/m1/s1
  • InChiKey: UOGYXRIWDJDJHI-UMQWNRPGSA-N  


Substructure search Similarity search

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
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.1597 0.2549
Trypanosoma cruzi trypanothione reductase, putative 0.0041 0.1808 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0041 0.1808 0.2768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2554 0.2554
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.009 0.6264 1
Brugia malayi Bromodomain containing protein 0.0041 0.1828 0.2276
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.029 0.029
Mycobacterium tuberculosis Probable reductase 0.0093 0.6573 0.8672
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2554 0.2554
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0041 0.1808 0.1991
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.1597 0.2549
Echinococcus granulosus L aminoadipate semialdehyde 0.009 0.6264 1
Brugia malayi Bromodomain containing protein 0.0081 0.541 0.8513
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2554 0.2554
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0025 0.0388 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0093 0.6573 0.8672
Entamoeba histolytica hypothetical protein 0.0025 0.0388 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0104 0.752 1
Schistosoma mansoni hypothetical protein 0.0022 0.0103 0.0103
Mycobacterium tuberculosis Probable dehydrogenase 0.0093 0.6573 0.8672
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0025 0.0388 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.2554 0.3541
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0025 0.0388 0.5
Trypanosoma brucei trypanothione reductase 0.0041 0.1808 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.3917 0.6253
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0093 0.6573 0.8672
Leishmania major trypanothione reductase 0.0041 0.1808 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2554 0.4078
Loa Loa (eye worm) hypothetical protein 0.0041 0.1834 0.281
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0104 0.752 1
Loa Loa (eye worm) hypothetical protein 0.009 0.6264 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0025 0.0388 0.5
Brugia malayi Thioredoxin reductase 0.0041 0.1808 0.2242
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.2554 0.3978
Onchocerca volvulus 0.009 0.6264 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.029 0.0462
Schistosoma mansoni bromodomain containing protein 0.0068 0.4266 0.4266
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0025 0.0388 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.1808 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.3917 0.6253
Loa Loa (eye worm) hypothetical protein 0.0044 0.2066 0.3185
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.1858 0.2966
Echinococcus multilocularis L aminoadipate semialdehyde 0.009 0.6264 1
Plasmodium falciparum glutathione reductase 0.0041 0.1808 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0093 0.6573 0.8672
Plasmodium falciparum thioredoxin reductase 0.0041 0.1808 1
Toxoplasma gondii thioredoxin reductase 0.0041 0.1808 1
Plasmodium vivax glutathione reductase, putative 0.0041 0.1808 1
Loa Loa (eye worm) glutathione reductase 0.0041 0.1808 0.2768
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0104 0.752 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2554 0.4078
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2554 0.4078
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2554 0.4078
Loa Loa (eye worm) hypothetical protein 0.0076 0.4992 0.7936
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0093 0.6573 0.8672
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0104 0.752 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.009 0.6264 0.6264
Brugia malayi glutathione reductase 0.0041 0.1808 0.2242
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0093 0.6573 0.8672
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.029 0.0462
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.1858 0.2966
Loa Loa (eye worm) hypothetical protein 0.0046 0.2252 0.3488

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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