Detailed information for compound 1709034

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 724.71 | Formula: C35H44Cl2FN3O6S
  • H donors: 2 H acceptors: 4 LogP: 6.5 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@@H](OCCCC[C@H](Oc2c(C1=O)cc(cc2)NS(=O)(=O)c1ccc(cc1)F)C)CN(Cc1ccc(c(c1)Cl)Cl)C)C
  • InChi: 1S/C35H44Cl2FN3O6S/c1-23-19-41(24(2)22-42)35(43)30-18-28(39-48(44,45)29-12-9-27(38)10-13-29)11-15-33(30)47-25(3)7-5-6-16-46-34(23)21-40(4)20-26-8-14-31(36)32(37)17-26/h8-15,17-18,23-25,34,39,42H,5-7,16,19-22H2,1-4H3/t23-,24+,25+,34-/m0/s1
  • InChiKey: UFTUBZJHXRESLK-WEVAMHJFSA-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
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.127 0.1322
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0153 0.1799 0.1873
Brugia malayi hypothetical protein 0.0072 0.0165 0.0172
Trypanosoma brucei acetyl-CoA carboxylase 0.0559 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0064 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.0165 0.0165
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0076 0.0236 0.0236
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0213 0.3007 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.0165 0.0165
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0095 0.0631 1
Brugia malayi Pax transcription factor protein 2 0.0291 0.4577 0.4765
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0213 0.3007 0.3007
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0064 0 0.5
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0095 0.0631 1
Brugia malayi MH2 domain containing protein 0.0127 0.127 0.1322
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0076 0.0236 0.0236
Schistosoma mansoni hypothetical protein 0.0105 0.082 0.082
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0076 0.0236 0.0647
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0213 0.3007 1
Entamoeba histolytica hypothetical protein 0.0072 0.0165 0.2619
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.4577 0.4765
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0213 0.3007 0.3007
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0213 0.3007 0.3007
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0559 1 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0076 0.0236 0.0784
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0076 0.0236 0.0784
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0076 0.0236 0.0236
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0076 0.0236 0.0784
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.054 0.9604 1
Schistosoma mansoni hypothetical protein 0.018 0.2345 0.2345
Entamoeba histolytica hypothetical protein 0.0072 0.0165 0.2619
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0076 0.0236 0.0236
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0213 0.3007 0.5278
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0076 0.0236 0.0414
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.0165 0.0165
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0213 0.3007 0.3007
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0064 0 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0213 0.3007 0.5278
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0076 0.0236 0.0647
Trypanosoma cruzi acetyl-CoA carboxylase 0.0346 0.5698 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Chlamydia trachomatis biotin carboxylase 0.0193 0.2612 1
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.127 0.1322
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0076 0.0236 0.0784
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0076 0.0236 0.0414
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0076 0.0236 0.0784
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0405 0.6879 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.082 0.0854
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0076 0.0236 0.0784
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0076 0.0236 0.0784
Toxoplasma gondii pyruvate carboxylase 0.0213 0.3007 0.3007
Trypanosoma brucei unspecified product 0.014 0.1534 0.1534
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0076 0.0236 0.0236
Trichomonas vaginalis aldo/keto reductase, putative 0.0064 0 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0213 0.3007 1
Schistosoma mansoni hypothetical protein 0.0072 0.0165 0.0165
Entamoeba histolytica hypothetical protein 0.0072 0.0165 0.2619
Schistosoma mansoni cathepsin D (A01 family) 0.0077 0.0261 0.0261
Onchocerca volvulus 0.0291 0.4577 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0153 0.1799 0.1873
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0213 0.3007 0.8249
Mycobacterium ulcerans pyruvate carboxylase 0.0213 0.3007 1
Leishmania major carboxylase, putative 0.0213 0.3007 0.3007
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0213 0.3007 0.3007
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0213 0.3007 0.8249
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0213 0.3007 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0559 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0076 0.0236 0.0784
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0076 0.0236 0.0236
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.054 0.9604 1
Echinococcus multilocularis geminin 0.018 0.2345 0.2345
Schistosoma mansoni pyruvate carboxylase 0.0213 0.3007 0.3007
Brugia malayi latrophilin 2 splice variant baaae 0.0105 0.082 0.0854
Entamoeba histolytica hypothetical protein 0.0072 0.0165 0.2619
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0213 0.3007 0.3007
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0213 0.3007 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0076 0.0236 0.0784
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.0559 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0559 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0064 0 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0077 0.0261 0.0261
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0559 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0064 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0245 0.3646 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0405 0.6879 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.1799 0.1873
Schistosoma mansoni hypothetical protein 0.018 0.2345 0.2345
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0076 0.0236 0.0236
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0076 0.0236 0.0414
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0153 0.1799 0.1873
Echinococcus granulosus geminin 0.018 0.2345 0.2345
Trichomonas vaginalis aldo-keto reductase, putative 0.0064 0 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0213 0.3007 0.3007

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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