Detailed information for compound 799293

Basic information

Technical information
  • TDR Targets ID: 799293
  • Name: 3-[(4-tert-butylbenzoyl)amino]-3-(3,4-dimetho xyphenyl)propanoic acid
  • MW: 385.453 | Formula: C22H27NO5
  • H donors: 2 H acceptors: 3 LogP: 3.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(=O)O
  • InChi: 1S/C22H27NO5/c1-22(2,3)16-9-6-14(7-10-16)21(26)23-17(13-20(24)25)15-8-11-18(27-4)19(12-15)28-5/h6-12,17H,13H2,1-5H3,(H,23,26)(H,24,25)
  • InChiKey: WNQHTLLLSUJUCZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[(4-tert-butylphenyl)-oxomethyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
  • 3-[(4-tert-butylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propionic acid
  • 3-[(4-tert-butylphenyl)carbonylamino]-3-(3,4-dimethoxyphenyl)propanoic acid
  • A3354/0142351

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
Trichomonas vaginalis ap endonuclease, putative 0.002 0.2203 1
Echinococcus granulosus GPCR family 2 0.0017 0.1639 0.1639
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.3115 0.3115
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.2203 0.5
Brugia malayi AMP-binding enzyme family protein 0.0025 0.3115 0.3905
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.7978 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.2203 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.182 0.182
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.2203 1
Toxoplasma gondii aldehyde dehydrogenase 0.0065 1 1
Onchocerca volvulus 0.0025 0.3115 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.2203 1
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.5044 0.6322
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.3115 0.3115
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0054 0.7978 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.3115 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.2203 0.2762
Brugia malayi AMP-binding enzyme family protein 0.0025 0.3115 0.3905
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.1639 0.2055
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.1639 0.1639
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.3115 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.3115 0.3115
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.2203 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.2203 0.2203
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.3115 0.3115
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.2 0.2
Loa Loa (eye worm) hypothetical protein 0.0019 0.2 0.2507
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.7978 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.3115 0.3115
Loa Loa (eye worm) hypothetical protein 0.0025 0.3115 0.3905
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.182 0.182
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.182 0.182
Schistosoma mansoni hypothetical protein 0.0017 0.1639 0.1639
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.1639 0.2055
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.3115 0.3115
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.2203 0.2203
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.2 0.9078
Brugia malayi AMP-binding enzyme family protein 0.0025 0.3115 0.3905
Schistosoma mansoni hypothetical protein 0.0017 0.1639 0.1639
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.3115 0.3115
Loa Loa (eye worm) hypothetical protein 0.0037 0.5044 0.6322
Schistosoma mansoni aldehyde dehydrogenase 0.0065 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.3115 0.3115
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.3115 0.3115
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.2203 0.2203
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.3115 1
Schistosoma mansoni hypothetical protein 0.0017 0.1639 0.1639
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.3115 0.3115
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.2203 0.2762
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.3115 0.3115
Toxoplasma gondii exonuclease III APE 0.002 0.2203 0.2203
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.2203 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.3115 0.3115
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.2203 1
Echinococcus multilocularis GPCR, family 2 0.0017 0.1639 0.1639
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.7978 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.2 0.2507
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.3115 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 1 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.3115 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.2203 1
Schistosoma mansoni hypothetical protein 0.0037 0.5044 0.5044
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.2203 0.7073
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.2203 1
Schistosoma mansoni ap endonuclease 0.002 0.2203 0.2203
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.2 0.9078
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.182 0.182
Brugia malayi Latrophilin receptor protein 2 0.0017 0.1639 0.2055
Loa Loa (eye worm) hypothetical protein 0.0019 0.2 0.2507
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 1 1
Schistosoma mansoni ap endonuclease 0.002 0.2203 0.2203
Mycobacterium ulcerans hypothetical protein 0.0025 0.3115 0.3115
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.2203 0.2203
Schistosoma mansoni hypothetical protein 0.0017 0.1639 0.1639
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0017 0.1639 0.2055
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.3115 0.3905
Loa Loa (eye worm) hypothetical protein 0.0019 0.2 0.2507
Loa Loa (eye worm) hypothetical protein 0.0019 0.2 0.2507
Loa Loa (eye worm) hypothetical protein 0.0025 0.3115 0.3905
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.2 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.2203 0.2203
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.2 0.2
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.1639 0.1639
Schistosoma mansoni aldehyde dehydrogenase 0.0065 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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