Detailed information for compound 542010

Basic information

Technical information
  • TDR Targets ID: 542010
  • Name: [(5R)-2-isopropyl-5-methyl-cyclohexyl] (1R,2R ,3S)-2-(morpholine-4-carbonyl)-3-phenyl-cyclo propanecarboxylate
  • MW: 413.55 | Formula: C25H35NO4
  • H donors: 0 H acceptors: 2 LogP: 4.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CCC(C(C1)OC(=O)[C@@H]1[C@H]([C@H]1C(=O)N1CCOCC1)c1ccccc1)C(C)C
  • InChi: 1S/C25H35NO4/c1-16(2)19-10-9-17(3)15-20(19)30-25(28)23-21(18-7-5-4-6-8-18)22(23)24(27)26-11-13-29-14-12-26/h4-8,16-17,19-23H,9-15H2,1-3H3/t17-,19?,20?,21+,22-,23-/m1/s1
  • InChiKey: WCVZLIYUMIYTFG-CHWXNYRKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1R,2R,3S)-2-[morpholino(oxo)methyl]-3-phenylcyclopropanecarboxylic acid [(5R)-2-isopropyl-5-methylcyclohexyl] ester
  • [(5R)-5-methyl-2-propan-2-yl-cyclohexyl] (1R,2R,3S)-2-morpholin-4-ylcarbonyl-3-phenyl-cyclopropane-1-carboxylate
  • (1R,2R,3S)-2-(morpholine-4-carbonyl)-3-phenyl-cyclopropanecarboxylic acid [(5R)-2-isopropyl-5-methyl-cyclohexyl] ester
  • [(5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S)-2-(morpholine-4-carbonyl)-3-phenylcyclopropane-1-carboxylate
  • 2-(4-morpholinocarbonyl)-3-phenylcyclopropane-2-(1-methylethyl)-5-methylcyclohexyl ester
  • [(5R)-2-isopropyl-5-methyl-cyclohexyl] (1R,2R,3S)-2-(morpholine-4-carbonyl)-3-phenyl-cyclopropane-1-carboxylate
  • (1R,2R,3S)-2-(morpholino-oxomethyl)-3-phenyl-1-cyclopropanecarboxylic acid [(5R)-2-isopropyl-5-methylcyclohexyl] ester
  • (1R,2R,3S)-2-(morpholine-4-carbonyl)-3-phenyl-cyclopropane-1-carboxylic acid [(5R)-2-isopropyl-5-methyl-cyclohexyl] ester
  • 135588-56-6
  • 2-Mcpc
  • Cyclopropanecarboxylic acid, 2-(4-morpholinylcarbonyl)-3-phenyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1R-(1alpha(1R*,2R*,3S*),2beta,5alpha))-

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 multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2444 0.9477
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0997 0.2855
Entamoeba histolytica hypothetical protein 0.0036 0.1769 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.2444 0.3108
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0364 0.5
Loa Loa (eye worm) glutathione reductase 0.0047 0.2579 0.2344
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0997 0.2855
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.7785 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.2579 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1769 0.6857
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2444 0.2444
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0364 0.0364
Leishmania major hypothetical protein, conserved 0.0025 0.0997 0.2855
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2444 0.9477
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.6922 0.8837
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0364 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0364 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.2579 1
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0364 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.1769 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0364 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1769 0.6857
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.2444 0.2144
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1769 0.1769
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.7785 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.6922 0.8837
Toxoplasma gondii thioredoxin reductase 0.0047 0.2579 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.6922 0.8837
Entamoeba histolytica hypothetical protein 0.0036 0.1769 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.2579 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.7785 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.6922 0.8837
Treponema pallidum NADH oxidase 0.0016 0.0364 0.5
Brugia malayi hypothetical protein 0.0016 0.0356 0.0395
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0364 0.0405
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0364 0.1412
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0364 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.1769 0.1769
Plasmodium falciparum glutathione reductase 0.0047 0.2579 1
Trypanosoma brucei trypanothione reductase 0.0047 0.2579 1
Mycobacterium tuberculosis Probable reductase 0.0108 0.6922 0.8837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2444 0.2444
Entamoeba histolytica hypothetical protein 0.0036 0.1769 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.2579 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2444 0.9477
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.7748 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2444 0.9477
Brugia malayi hypothetical protein 0.0036 0.1769 0.223
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0364 0.1412
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0364 0.5
Brugia malayi hypothetical protein 0.0025 0.0997 0.1227
Brugia malayi Thioredoxin reductase 0.0047 0.2579 0.3284
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0364 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0997 0.2855
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2444 0.2444
Plasmodium vivax glutathione reductase, putative 0.0047 0.2579 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.6922 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.2579 0.2985
Brugia malayi MH2 domain containing protein 0.0119 0.7748 1
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.2579 0.2344
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0997 0.2855
Leishmania major trypanothione reductase 0.0047 0.2579 1
Plasmodium falciparum thioredoxin reductase 0.0047 0.2579 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0997 0.2855
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0997 0.2855
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0997 0.2855
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.7748 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0364 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.7785 1
Brugia malayi glutathione reductase 0.0047 0.2579 0.3284

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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