Detailed information for compound 1367247

Basic information

Technical information
  • TDR Targets ID: 1367247
  • Name: 1-[(2,4-dimethoxyphenyl)methyl]-4-phenylsulfo nylpiperazine; oxalic acid
  • MW: 466.505 | Formula: C21H26N2O8S
  • H donors: 2 H acceptors: 6 LogP: -0.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.COc1cc(OC)ccc1CN1CCN(CC1)S(=O)(=O)c1ccccc1
  • InChi: 1S/C19H24N2O4S.C2H2O4/c1-24-17-9-8-16(19(14-17)25-2)15-20-10-12-21(13-11-20)26(22,23)18-6-4-3-5-7-18;3-1(4)2(5)6/h3-9,14H,10-13,15H2,1-2H3;(H,3,4)(H,5,6)
  • InChiKey: IDTCMWBCXVAFTG-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[(2,4-dimethoxyphenyl)methyl]-4-phenylsulfonyl-piperazine; oxalic acid
  • 1-(2,4-dimethoxybenzyl)-4-phenylsulfonyl-piperazine; oxalic acid
  • 1-[(2,4-dimethoxyphenyl)methyl]-4-phenylsulfonyl-piperazine; ethanedioic acid
  • 1-Benzenesulfonyl-4-(2,4-dimethoxy-benzyl)-piperazine
  • MLS000030635
  • SMR000010461

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Trypanosoma brucei hypothetical protein, conserved Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0247
Leishmania major C-8 sterol isomerase-like protein 0.0371 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.24 0.4292
Brugia malayi beta-lactamase family protein 0.0043 0.0261 0.0247
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0261 0.0442
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0039 0.0045
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.9476 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0222 0.5591 0.7466
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.9476 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1149 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0039 0.0025
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.41 0.5503
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0235 0.0396
Plasmodium falciparum phd finger protein, putative 0.0035 0.0014 0.5
Onchocerca volvulus 0.0036 0.0039 0.0034
Onchocerca volvulus 0.0043 0.0261 0.033
Loa Loa (eye worm) hypothetical protein 0.0371 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0039 0.0045
Brugia malayi vesicular acetylcholine transporter unc-17 0.0222 0.5591 0.5585
Toxoplasma gondii ABC1 family protein 0.0043 0.0261 0.217
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.6616 0.6525
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.9476 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.9476 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.1694 0.3012
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.9476 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1131 0.1118
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.41 1
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.6616 0.6525
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1149 0.2035
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0247
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.645 0.6445
Brugia malayi jmjC domain containing protein 0.0043 0.0235 0.0221
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0039 0.0045
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0235 0.0221
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0235 0.042
Brugia malayi Pre-SET motif family protein 0.0251 0.645 0.6445
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0235 0.0396
Trypanosoma brucei C-8 sterol isomerase, putative 0.0371 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0371 1 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0261 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0039 0.0071
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1149 0.2315
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.9476 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1149 0.2035
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.9476 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0261 0.0247
Loa Loa (eye worm) hypothetical protein 0.0189 0.4606 0.4598
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1149 0.1274
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0039 0.0045
Leishmania major hypothetical protein, conserved 0.0257 0.6616 0.6525
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0247
Loa Loa (eye worm) hypothetical protein 0.0036 0.0039 0.0025
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0247
Echinococcus granulosus vesicular acetylcholine transporter 0.0222 0.5591 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.7484 0.7838
Onchocerca volvulus 0.0286 0.7484 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.9476 1
Brugia malayi beta-lactamase 0.0043 0.0261 0.0247
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0235 0.0396
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1149 0.2035
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1149 0.0913
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0261 0.0247
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0039 0.0045
Onchocerca volvulus 0.0043 0.0261 0.033
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1149 0.2056
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7237 1
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.6616 0.6525
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.24 0.4277
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0261 0.0442
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1149 0.2315
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.41 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0014 0.0026
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0247
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0261 0.0442
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0039 0.0045
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0425 0.0736
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0039 0.0221
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.9476 0.5
Onchocerca volvulus 0.0043 0.0261 0.033
Plasmodium vivax SET domain protein, putative 0.0036 0.0039 0.1018
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0425 0.076
Brugia malayi jmjC domain containing protein 0.0115 0.24 0.2389
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0261 0.0466
Loa Loa (eye worm) hypothetical protein 0.006 0.0763 0.075
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.9476 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0261 0.0247
Echinococcus multilocularis vesicular acetylcholine transporter 0.0222 0.5591 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1149 0.2315
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.9476 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0247
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.9476 0.5
Echinococcus granulosus peregrin 0.0035 0.0014 0.0026
Brugia malayi beta-lactamase family protein 0.0043 0.0261 0.0247
Schistosoma mansoni vesicular acetylcholine transporter 0.0222 0.5591 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0222 0.5591 0.5585

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 17.7407 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

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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