Detailed information for compound 558776

Basic information

Technical information
  • TDR Targets ID: 558776
  • Name: (8,8,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-y l) 2-hydroxy-2,2-bis(2-thienyl)acetate hydroc hloride
  • MW: 442.035 | Formula: C21H28ClNO3S2
  • H donors: 1 H acceptors: 2 LogP: 5.28 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C2CCC(C1CC(C2)OC(=O)C(c1cccs1)(c1cccs1)O)(C)C.Cl
  • InChi: 1S/C21H27NO3S2.ClH/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18;/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3;1H
  • InChiKey: KOYYWMFYAIFCBI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-hydroxy-2,2-bis(2-thienyl)acetic acid (8,8,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl) ester hydrochloride
  • (8,8,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-dithiophen-2-yl-ethanoate hydrochloride
  • (8,8,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate hydrochloride
  • mazaticol
  • 38081-91-3
  • 38738-59-9
  • 32226-62-3
  • 32891-29-5
  • 9-Azabicyclo(3.3.1)nonan-3-ol, bis(2-thienyl)glycolate (ester), hydrochloride
  • Glycolic acid, bis(2-thienyl)-, 6,6,9-trimethyl-9-azabicyclo(3.3.1)non-3-yl ester, hydrochloride
  • alpha-Hydroxy-alpha-2-thienyl-2-thiopheneacetic acid 6,6,9-trimethyl-9-azabicyclo (3.3.1)non-3-yl ester hydrochloride
  • 2-Thiopheneacetic acid, alpha-hydroxy-alpha-2-thienyl-, (1R,3R,5R)-6,6,9-trimethyl-9-azabicyclo(3.3.1)non-3-yl ester, hydrochloride, rel-
  • 2-Thiopheneacetic acid, alpha-hydroxy-alpha-2-thienyl-, 6,6,9-trimethyl-9-azabicyclo(3.3.1)non-3-yl ester, hydrochloride, exo-
  • 6,6,9-Trimethyl-9-azabicyclo(3,3,1)non-3beta-yl alpha,alpha-di(2-thienyl)glycolate hydrochloride
  • Glycolic acid, di-2-thienyl-, 6,6,9-trimethyl-9-azabicyclo(3.3.1)non-3-yl ester, hydrochloride, exo-
  • PG-501
  • C12948
  • KAO 264
  • Mazaticol hydrochloride
  • 2-Thiopheneacetic acid, alpha-hydroxy-alpha-2-thienyl-, 6,6,9-trimethyl-9-azabicyclo(3.3.1)non-3-yl ester, hydrochloride
  • 6,6,9-Trimethyl-9-azabicyclo(3.3.1)non-3beta-yl-alpha,alpha-di-(2-thienyl)glycolate hydrochloride

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
Brugia malayi hypothetical protein 0.0017 0.028 0.047
Echinococcus multilocularis geminin 0.0173 0.5568 1
Schistosoma mansoni ap endonuclease 0.0018 0.0338 0.0607
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0338 0.0566
Schistosoma mansoni ap endonuclease 0.0018 0.0338 0.0607
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0026 0.0044
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0977 0.1754
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) 0.0304 1 1
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0026 0.0047
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0338 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1302 0.2181
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0304 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1302 0.2338
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0463 0.0777
Brugia malayi hypothetical protein 0.0009 0.0026 0.0044
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0109 0.0195
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0589 0.1613
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.1893 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.1893 0.3172
Schistosoma mansoni dishevelled 0.0009 0.0026 0.0047
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.1893 0.3399
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0338 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0589 0.1613
Schistosoma mansoni hypothetical protein 0.0012 0.0109 0.0195
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.1893 1
Schistosoma mansoni hypothetical protein 0.0173 0.5568 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0589 0.0987
Mycobacterium ulcerans B12-dependent methionine synthase 0.0112 0.3506 0.3279
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0589 0.026
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0026 0.0047
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0338 0.0566
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0026 0.0047
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.1893 1
Brugia malayi DIX domain containing protein 0.0009 0.0026 0.0044
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0026 0.0044
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0026 0.0044
Echinococcus granulosus geminin 0.0173 0.5568 1
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0026 0.0047
Toxoplasma gondii exonuclease III APE 0.0018 0.0338 0.0313
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1302 0.2338
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0109 0.0195
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1302 0.2181
Schistosoma mansoni dep domain containing protein 0.0009 0.0026 0.0047
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.3851 0.6453
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0026 0.0047
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.1893 0.3172
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0589 0.026
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.3851 0.6453
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0185 0.5967 1
Brugia malayi MH2 domain containing protein 0.0122 0.3851 0.6453
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.1893 0.4907
Loa Loa (eye worm) hypothetical protein 0.0185 0.5967 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0338 0.5
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0304 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0338 0.5
Mycobacterium ulcerans dihydropteroate synthase 1 FolP1 0.0304 1 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0026 0.0047
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0338 0.5
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0026 0.0047
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1302 0.2338
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0026 0.0047
Toxoplasma gondii dihydropteroate synthase 0.0304 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0026 0.0044
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1302 0.2338
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.1893 0.3399
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0026 0.0047
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0589 0.1613
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0589 0.026
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0026 0.0044
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) 0.0304 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1302 0.2338
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0026 0.0047
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0338 0.0607
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1302 0.2338
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.1893 1
Schistosoma mansoni hypothetical protein 0.0173 0.5568 1
Mycobacterium ulcerans dihydropteroate synthase 2 FolP2 0.0112 0.3506 0.3279
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0026 0.0047
Brugia malayi hypothetical protein 0.0009 0.0026 0.0044
Loa Loa (eye worm) hypothetical protein 0.0009 0.0026 0.0044
Schistosoma mansoni dishevelled 0.0009 0.0026 0.0047
Leishmania major methionine synthase, putative 0.0112 0.3506 1
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0977 0.1754
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0589 0.0564
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0026 0.0044
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1302 0.2338
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0026 0.0047
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0026 0.0047
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0338 0.0607
Leishmania major hypothetical protein, conserved 0.0026 0.0589 0.0791
Brugia malayi hypothetical protein 0.0026 0.0589 0.0987
Mycobacterium tuberculosis Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2) 0.0112 0.3506 0.3279
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.1893 0.3399
Brugia malayi N-terminal motif family protein 0.0185 0.5967 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0026 0.0044
Brugia malayi Cytochrome P450 family protein 0.0022 0.0463 0.0777

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.