Detailed information for compound 1385920

Basic information

Technical information
  • TDR Targets ID: 1385920
  • Name: 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfon ylphenyl)sulfamoyl]benzoic acid
  • MW: 488.962 | Formula: C19H21ClN2O7S2
  • H donors: 2 H acceptors: 6 LogP: 2.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1S(=O)(=O)N1CCCCC1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
  • InChi: 1S/C19H21ClN2O7S2/c1-29-17-8-5-13(11-18(17)31(27,28)22-9-3-2-4-10-22)21-30(25,26)14-6-7-16(20)15(12-14)19(23)24/h5-8,11-12,21H,2-4,9-10H2,1H3,(H,23,24)
  • InChiKey: NTWSFTHSIDVQFN-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-chloro-5-[[4-methoxy-3-(1-piperidylsulfonyl)phenyl]sulfamoyl]benzoic acid
  • 2-chloro-5-[(4-methoxy-3-piperidinosulfonyl-phenyl)sulfamoyl]benzoic acid
  • 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonyl-phenyl)sulfamoyl]benzoic acid
  • T5270562
  • MLS001002370
  • SMR000368897

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0198 0.0182
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0164 0.0164
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.0078 0.3348 0.3337
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0005 0.0017 0.0017
Echinococcus multilocularis cpg binding protein 0.0037 0.1464 0.1449
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0226 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0164 0.0164
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0164 0.0164
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0078 0.3348 1
Entamoeba histolytica hypothetical protein 0.0078 0.3348 0.3337
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0164 0.0164
Trichomonas vaginalis helicase, putative 0.0008 0.0164 0.0164
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0164 0.0164
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0834 0.0819
Echinococcus multilocularis geminin 0.0205 0.9041 0.904
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0226 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0834 0.0819
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0294 0.0278
Schistosoma mansoni cpg binding protein 0.0035 0.1374 0.136
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0164 0.0164
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0834 0.0834
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0834 1
Echinococcus granulosus cpg binding protein 0.0037 0.1464 0.1449
Brugia malayi CXXC zinc finger family protein 0.0035 0.1374 0.136
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0226 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2774 0.2762
Schistosoma mansoni cpg binding protein 0.0037 0.1464 0.1449
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0226 1 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0198 0.0182
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2302 0.2289
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0017 0.0017
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0834 0.0834
Loa Loa (eye worm) dUTP diphosphatase 0.0226 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.3128 0.3117
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0078 0.3348 1
Entamoeba histolytica hypothetical protein 0.0226 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1374 0.136
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0005 0.0017 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0164 0.0164
Wolbachia endosymbiont of Brugia malayi deoxycytidine triphosphate deaminase 0.0078 0.3348 0.2742
Schistosoma mansoni hypothetical protein 0.0205 0.9041 0.904
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0164 0.0164
Trichomonas vaginalis Phospholipase C precursor, putative 0.0005 0.0017 0.0017
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0834 0.2455
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0164 0.0164
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0226 1 1
Onchocerca volvulus 0.0035 0.1374 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0834 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0226 1 1
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0005 0.0017 0.0017
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0198 0.0182
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0164 0.0164
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0164 0.0164
Entamoeba histolytica hypothetical protein 0.0147 0.6462 0.6456
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0226 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.0078 0.3348 0.3337
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0226 1 1
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0226 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0834 0.0819
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0294 0.0278
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0164 0.0164
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0164 0.0164
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0226 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0834 0.0819
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0078 0.3348 0.5
Echinococcus multilocularis dUTP pyrophosphatase 0.0226 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0198 0.0182
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0005 0.0017 0.0017
Echinococcus granulosus geminin 0.0205 0.9041 0.904
Schistosoma mansoni hypothetical protein 0.0205 0.9041 0.904
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2302 0.2289
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0198 0.0182
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2302 0.2289
Schistosoma mansoni ap endonuclease 0.0023 0.0834 0.0819
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0005 0.0017 0.0017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2302 0.2289
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2302 0.2289
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2302 0.2289
Echinococcus granulosus dUTP pyrophosphatase 0.0226 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0834 0.0819
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0164 0.0164
Schistosoma mansoni cpg binding protein 0.0037 0.1464 0.1449
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0017 0.0017
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0834 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0226 1 1
Entamoeba histolytica hypothetical protein 0.0226 1 1
Schistosoma mansoni ap endonuclease 0.0023 0.0834 0.0819
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0017 0.0017
Entamoeba histolytica hypothetical protein 0.0147 0.6462 0.6456
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0226 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0164 0.0164
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0164 0.0164
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0834 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0164 0.0164
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0834 0.0819
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0226 1 1
Toxoplasma gondii exonuclease III APE 0.0023 0.0834 0.0819
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0294 0.0278
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0834 0.0819
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2302 0.2289
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2302 0.2289
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0288 0.0271
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0834 1
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0078 0.3348 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0834 0.0819
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0034 0.0018
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0226 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2302 0.2289

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8199 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] 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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