Detailed information for compound 1390482

Basic information

Technical information
  • TDR Targets ID: 1390482
  • Name: ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl] -3-oxo-1H-isoindol-2-yl]piperidine-1-carboxyl ate
  • MW: 451.515 | Formula: C25H29N3O5
  • H donors: 1 H acceptors: 3 LogP: 2.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCC(CC1)N1Cc2c(C1=O)c(ccc2)C(=O)NCc1ccccc1OC
  • InChi: 1S/C25H29N3O5/c1-3-33-25(31)27-13-11-19(12-14-27)28-16-18-8-6-9-20(22(18)24(28)30)23(29)26-15-17-7-4-5-10-21(17)32-2/h4-10,19H,3,11-16H2,1-2H3,(H,26,29)
  • InChiKey: BITHLRQCOIBQNE-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl 4-[7-[(2-methoxyphenyl)methylcarbamoyl]-1-oxo-isoindolin-2-yl]piperidine-1-carboxylate
  • 4-[7-[[(2-methoxyphenyl)methylamino]-oxomethyl]-1-oxo-2-isoindolinyl]-1-piperidinecarboxylic acid ethyl ester
  • 4-[1-keto-7-[(2-methoxybenzyl)carbamoyl]isoindolin-2-yl]piperidine-1-carboxylic acid ethyl ester
  • MLS000045303
  • SMR000026895
  • ethyl 4-(7-{[(2-methoxybenzyl)amino]carbonyl}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-1-carboxylate
  • MLS000876933

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0066 0.1827 0.0925
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0272 0.98 0.9778
Trypanosoma cruzi casein kinase, putative 0.0277 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.1827 0.0925
Echinococcus multilocularis casein kinase I alpha 0.0277 1 1
Trichomonas vaginalis CK1 family protein kinase 0.0277 1 1
Brugia malayi casein kinase I 0.0277 1 1
Echinococcus granulosus casein kinase I delta 0.0277 1 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0994 0.0994
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0066 0.1827 0.1827
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.0994 0.0994
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0066 0.1827 0.0925
Trypanosoma brucei casein kinase I, isoform 2 0.0277 1 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0994 0.0994
Entamoeba histolytica casein kinase 1, putative 0.0277 1 1
Echinococcus granulosus casein kinase I alpha 0.0277 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0066 0.1827 0.0925
Echinococcus granulosus casein kinase I alpha 0.0277 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0066 0.1827 0.0925
Echinococcus multilocularis casein kinase I alpha 0.0277 1 1
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0277 1 1
Echinococcus multilocularis casein kinase I delta 0.0277 1 1
Plasmodium falciparum casein kinase 1 0.0277 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0066 0.1827 0.0925
Schistosoma mansoni serine/threonine protein kinase 0.0066 0.1827 0.1827
Giardia lamblia Kinase, CMGC MAPK 0.0066 0.1827 0.0925
Echinococcus multilocularis casein kinase I delta 0.0277 1 1
Echinococcus granulosus casein kinase I alpha 0.0277 1 1
Echinococcus granulosus casein kinase I delta 0.0277 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.1827 0.0925
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.0994 0.0994
Echinococcus granulosus mitogen activated protein kinase 0.0066 0.1827 0.1827
Toxoplasma gondii casein kinase I 0.0277 1 1
Trypanosoma brucei protein kinase, putative 0.0066 0.1827 0.0925
Schistosoma mansoni hypothetical protein 0.0041 0.0858 0.0858
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0277 1 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0994 0.0994
Echinococcus multilocularis casein kinase I gamma 0.025 0.898 0.898
Loa Loa (eye worm) hypothetical protein 0.0041 0.0858 0.0858
Echinococcus multilocularis casein kinase I alpha 0.0277 1 1
Schistosoma mansoni protein kinase 0.0277 1 1
Trypanosoma cruzi casein kinase, putative 0.0277 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0066 0.1827 0.0925
Trichomonas vaginalis CK1 family protein kinase 0.0277 1 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.0994 0.0994
Schistosoma mansoni serine/threonine protein kinase 0.0277 1 1
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.0277 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.1827 0.0925
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1597 0.1597
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1597 0.1597
Echinococcus multilocularis mitogen activated protein kinase 0.0066 0.1827 0.1827
Schistosoma mansoni serine/threonine protein kinase 0.025 0.898 0.898
Leishmania major casein kinase, putative 0.0277 1 1
Onchocerca volvulus 0.0277 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0858 0.0858
Loa Loa (eye worm) protein kinase domain-containing protein 0.025 0.898 0.898
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0277 1 1
Brugia malayi MAP kinase sur-1 0.0066 0.1827 0.1827
Echinococcus multilocularis casein kinase i 0.0277 1 1
Echinococcus granulosus casein kinase I gamma 0.025 0.898 0.898
Echinococcus granulosus casein kinase i 0.0277 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1597 0.1597
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0066 0.1827 0.0925
Brugia malayi Protein kinase domain containing protein 0.025 0.898 0.898
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.1827 0.0925
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1597 0.1597
Giardia lamblia Kinase, CK1 Casein kinase 0.0277 1 1
Plasmodium vivax casein kinase 1, putative 0.0277 1 0.5
Trichomonas vaginalis CK1 family protein kinase 0.0277 1 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.0994 0.0994
Trypanosoma cruzi casein kinase, putative 0.0277 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0994 0.0994
Trypanosoma cruzi casein kinase, putative 0.0277 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0066 0.1827 0.1827
Entamoeba histolytica casein kinase, putative 0.0277 1 1
Trypanosoma cruzi casein kinase, putative 0.0277 1 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.0994 0.0994
Echinococcus multilocularis mitogen activated protein kinase 3 0.0066 0.1827 0.1827
Loa Loa (eye worm) casein kinase 0.0245 0.878 0.878
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0994 0.0994

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 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) = 89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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