Detailed information for compound 302677

Basic information

Technical information
  • TDR Targets ID: 302677
  • Name: 3-sulfamoyloxybutan-2-yl sulfamate
  • MW: 248.278 | Formula: C4H12N2O6S2
  • H donors: 2 H acceptors: 4 LogP: -1.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(OS(=O)(=O)N)C)OS(=O)(=O)N
  • InChi: 1S/C4H12N2O6S2/c1-3(11-13(5,7)8)4(2)12-14(6,9)10/h3-4H,1-2H3,(H2,5,7,8)(H2,6,9,10)
  • InChiKey: GAGXXVRMSZDTMN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1-methyl-2-sulfamoyloxy-propyl) sulfamate
  • sulfamic acid (1-methyl-2-sulfamoyloxypropyl) ester
  • sulfamic acid (1-methyl-2-sulfamoyloxy-propyl) ester
  • 77658-12-9
  • Sulfamic acid, 1,2-dimethyl-1,2-ethanediyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IX Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania braziliensis carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei gambiense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania mexicana carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) carbonic anhydrase 3 Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania major carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus granulosus carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus multilocularis carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania donovani carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania infantum carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Eukaryotic-type carbonic anhydrase family protein Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Putative carbonic anhydrase 5 precursor Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hormone-sensitive lipase (S09 family) 2.1051 1 1
Mycobacterium ulcerans esterase LipW 0.0357 0.0068 0.5
Mycobacterium ulcerans lipase LipU 0.0357 0.0068 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0357 0.0068 0.5
Mycobacterium ulcerans esterase LipC 0.0357 0.0068 0.5
Mycobacterium tuberculosis Possible esterase LipW 0.0357 0.0068 0.5
Leishmania major ecotin, putative 0.0357 0.0068 1
Onchocerca volvulus 0.0357 0.0068 0.5
Mycobacterium ulcerans membrane-bound esterase LipM 0.0357 0.0068 0.5
Trichomonas vaginalis Esterase, putative 0.0357 0.0068 0.5
Brugia malayi aryl-acylamidase 0.0357 0.0068 1
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0357 0.0068 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 2.1051 1 1
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0357 0.0068 0.5
Mycobacterium leprae Possible lipase LipU 0.0357 0.0068 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0357 0.0068 1
Mycobacterium ulcerans esterase LipO 0.0357 0.0068 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.0357 0.0068 0.5
Mycobacterium ulcerans lipase LipI 0.0357 0.0068 0.5
Mycobacterium tuberculosis Probable esterase LipM 0.0357 0.0068 0.5
Trichomonas vaginalis Esterase, putative 0.0357 0.0068 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0357 0.0068 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0357 0.0068 1
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0357 0.0068 0.5
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0357 0.0068 0.5
Leishmania major hypothetical protein, conserved 0.0357 0.0068 1
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0357 0.0068 1
Mycobacterium ulcerans lipase LipH 0.0357 0.0068 0.5
Mycobacterium ulcerans esterase/lipase 0.0357 0.0068 0.5
Loa Loa (eye worm) aryl-acylamidase 0.0357 0.0068 0.0068
Trichomonas vaginalis conserved hypothetical protein 0.0357 0.0068 0.5
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0357 0.0068 0.5
Mycobacterium tuberculosis Probable esterase LipO 0.0357 0.0068 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0357 0.0068 1
Loa Loa (eye worm) hypothetical protein 2.1051 1 1
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0357 0.0068 0.5
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0357 0.0068 0.5
Mycobacterium ulcerans hypothetical protein 0.0357 0.0068 0.5
Mycobacterium ulcerans lipase/esterase LipN 0.0357 0.0068 0.5
Mycobacterium tuberculosis Probable lipase LipH 0.0357 0.0068 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 2.1051 1 1
Mycobacterium ulcerans lipase LipU 0.0357 0.0068 0.5
Loa Loa (eye worm) ammd protein 0.0357 0.0068 0.0068
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0357 0.0068 0.0068
Trichomonas vaginalis Esterase, putative 0.0357 0.0068 0.5
Echinococcus multilocularis hormone sensitive lipase 2.1051 1 1
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0357 0.0068 0.5
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0357 0.0068 1
Mycobacterium ulcerans carboxylesterase LipQ 0.0357 0.0068 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.0357 0.0068 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 417 nM Inhibitory activity against cytosolic human carbonic anhydrase II ChEMBL. 15664816
Ki (binding) = 417 nM Inhibitory activity against cytosolic human carbonic anhydrase II ChEMBL. 15664816
Ki (binding) = 1320 nM Inhibitory activity against membrane bound tumour associated human carbonic anhydrase IX ChEMBL. 15664816
Ki (binding) = 1320 nM Inhibitory activity against membrane bound tumour associated human carbonic anhydrase IX ChEMBL. 15664816
Ki (binding) = 6490 nM Inhibitory activity against cytosolic human carbonic anhydrase I ChEMBL. 15664816
Ki (binding) = 6490 nM Inhibitory activity against cytosolic human carbonic anhydrase I ChEMBL. 15664816
No. of implants/pregnancy (functional) = 15 Compound was evaluated for male antifertility activity by oral administration of the compound in propylene glycol to male Sprague-Dawley rats for 14 consecutive days at dose of 0.40 mmol/kg ChEMBL. 7277404
No. of males cohabited (functional) = 4 Compound was evaluated for male antifertility activity by oral administration of the compound in propylene glycol to male Sprague-Dawley rats for 14 consecutive days at dose of 0.40 mmol/kg ChEMBL. 7277404
No. of males fertile (functional) = 3 Compound was evaluated for male antifertility activity by oral administration of the compound in propylene glycol to male Sprague-Dawley rats for 14 consecutive days at dose of 0.40 mmol/kg ChEMBL. 7277404
No. of males mated (functional) = 3 Compound was evaluated for male antifertility activity by oral administration of the compound in propylene glycol to male Sprague-Dawley rats for 14 consecutive days at dose of 0.40 mmol/kg ChEMBL. 7277404
Ratio (binding) = 0.31 Ratio of inhibitory activity of human cytosolic carbonic anhydrase II to tumour associated carbonic anhydrase IX ChEMBL. 15664816
Resorbing implants (functional) = 0 % Compound was evaluated for male antifertility activity by oral administration of the compound in propylene glycol to male Sprague-Dawley rats for 14 consecutive days at dose of 0.40 mmol/kg ChEMBL. 7277404

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

2 literature references were collected for this gene.

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