ID: ALA574

Max Phase: Phase

Molecular Formula: C7H9NO2S

Molecular Weight: 171.22

Molecule Type: Small molecule

Representations

Synonyms (8): P-methylbenzenesulfonamide | P-toluenesulfonamide | P-toluenesulfonylamide | P-tosylamide | Para-toluenesulfonamide | Paratoulene sulfonamide | Toluenesulfonamide, p- | NSC-9908
Synonyms from Alternative Forms(8):

Canonical SMILES:  Cc1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

Standard InChI Key:  LMYRWZFENFIFIT-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 171.22

Molecular Weight (Monoisotopic): 171.0354

AlogP: 0.64

#Rotatable Bonds: 1

Polar Surface Area: 60.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.46

CX Basic pKa:

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.67

Np Likeness Score: -1.60

References

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7. Khadikar PV, Sharma V, Karmarkar S, Supuran CT..  (2005)  QSAR studies on benzene sulfonamide carbonic anhydrase inhibitors: need of hydrophobic parameter for topological modeling of binding constants of sulfonamides to human CA-II.,  15  (4): [PMID:15686888] [10.1016/j.bmcl.2004.12.056]

8. Vullo D, Innocenti A, Nishimori I, Pastorek J, Scozzafava A, Pastoreková S, Supuran CT..  (2005)  Carbonic anhydrase inhibitors. Inhibition of the transmembrane isozyme XII with sulfonamides-a new target for the design of antitumor and antiglaucoma drugs?,  15  (4): [PMID:15686894] [10.1016/j.bmcl.2004.12.053]

9. Innocenti A, Antel J, Wurl M, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors: inhibition of human cytosolic isozyme II and mitochondrial isozyme V with a series of benzene sulfonamide derivatives.,  14  (22): [PMID:15482952] [10.1016/j.bmcl.2004.07.085]

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12. Nishimori I, Minakuchi T, Morimoto K, Sano S, Onishi S, Takeuchi H, Vullo D, Scozzafava A, Supuran CT..  (2006)  Carbonic anhydrase inhibitors: DNA cloning and inhibition studies of the alpha-carbonic anhydrase from Helicobacter pylori, a new target for developing sulfonamide and sulfamate gastric drugs.,  49  (6): [PMID:16539401] [10.1021/jm0512600]

13. Nishimori I, Vullo D, Minakuchi T, Morimoto K, Onishi S, Scozzafava A, Supuran CT..  (2006)  Carbonic anhydrase inhibitors: cloning and sulfonamide inhibition studies of a carboxyterminal truncated alpha-carbonic anhydrase from Helicobacter pylori.,  16  (8): [PMID:16459077] [10.1016/j.bmcl.2006.01.044]

14. Nishimori I, Minakuchi T, Onishi S, Vullo D, Scozzafava A, Supuran CT..  (2007)  Carbonic anhydrase inhibitors. DNA cloning, characterization, and inhibition studies of the human secretory isoform VI, a new target for sulfonamide and sulfamate inhibitors.,  50  (2): [PMID:17228881] [10.1021/jm0612057]

15. Nishimori I, Minakuchi T, Kohsaki T, Onishi S, Takeuchi H, Vullo D, Scozzafava A, Supuran CT..  (2007)  Carbonic anhydrase inhibitors: the beta-carbonic anhydrase from Helicobacter pylori is a new target for sulfonamide and sulfamate inhibitors.,  17  (13): [PMID:17482815] [10.1016/j.bmcl.2007.04.063]

16. Nishimori I, Minakuchi T, Onishi S, Vullo D, Cecchi A, Scozzafava A, Supuran CT..  (2007)  Carbonic anhydrase inhibitors: cloning, characterization, and inhibition studies of the cytosolic isozyme III with sulfonamides.,  15  (23): [PMID:17826101] [10.1016/j.bmc.2007.08.037]

17. Reynolds CH, Tounge BA, Bembenek SD..  (2008)  Ligand binding efficiency: trends, physical basis, and implications.,  51  (8): [PMID:18380424] [10.1021/jm701255b]

18. Isik S, Kockar F, Aydin M, Arslan O, Guler OO, Innocenti A, Scozzafava A, Supuran CT..  (2009)  Carbonic anhydrase inhibitors: inhibition of the beta-class enzyme from the yeast Saccharomyces cerevisiae with sulfonamides and sulfamates.,  17  (3): [PMID:19124253] [10.1016/j.bmc.2008.12.035]

19. Hilvo M, Salzano AM, Innocenti A, Kulomaa MS, Scozzafava A, Scaloni A, Parkkila S, Supuran CT..  (2009)  Cloning, expression, post-translational modifications and inhibition studies on the latest mammalian carbonic anhydrase isoform, CA XV.,  52  (3): [PMID:19193158] [10.1021/jm801267c]

20. Minakuchi T, Nishimori I, Vullo D, Scozzafava A, Supuran CT..  (2009)  Molecular cloning, characterization, and inhibition studies of the Rv1284 beta-carbonic anhydrase from Mycobacterium tuberculosis with sulfonamides and a sulfamate.,  52  (8): [PMID:19317447] [10.1021/jm9000488]

21. Nishimori I, Minakuchi T, Vullo D, Scozzafava A, Innocenti A, Supuran CT..  (2009)  Carbonic anhydrase inhibitors. Cloning, characterization, and inhibition studies of a new beta-carbonic anhydrase from Mycobacterium tuberculosis.,  52  (9): [PMID:19338333] [10.1021/jm9003126]

22. Innocenti A, Hall RA, Schlicker C, Scozzafava A, Steegborn C, Mühlschlegel FA, Supuran CT..  (2009)  Carbonic anhydrase inhibitors. Inhibition and homology modeling studies of the fungal beta-carbonic anhydrase from Candida albicans with sulfonamides.,  17  (13): [PMID:19450983] [10.1016/j.bmc.2009.05.002]

23. Bertucci A, Innocenti A, Zoccola D, Scozzafava A, Tambutté S, Supuran CT..  (2009)  Carbonic anhydrase inhibitors. Inhibition studies of a coral secretory isoform by sulfonamides.,  17  (14): [PMID:19520577] [10.1016/j.bmc.2009.05.063]

24. Carta F, Maresca A, Covarrubias AS, Mowbray SL, Jones TA, Supuran CT..  (2009)  Carbonic anhydrase inhibitors. Characterization and inhibition studies of the most active beta-carbonic anhydrase from Mycobacterium tuberculosis, Rv3588c.,  19  (23): [PMID:19846301] [10.1016/j.bmcl.2009.10.009]

25. Joseph P, Turtaut F, Ouahrani-Bettache S, Montero JL, Nishimori I, Minakuchi T, Vullo D, Scozzafava A, Köhler S, Winum JY, Supuran CT..  (2010)  Cloning, characterization, and inhibition studies of a beta-carbonic anhydrase from Brucella suis.,  53  (5): [PMID:20158185] [10.1021/jm901855h]

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28. Bertucci A, Innocenti A, Scozzafava A, Tambutté S, Zoccola D, Supuran CT..  (2011)  Carbonic anhydrase inhibitors. Inhibition studies with anions and sulfonamides of a new cytosolic enzyme from the scleractinian coral Stylophora pistillata.,  21  (2): [PMID:21208801] [10.1016/j.bmcl.2010.11.124]

29. Jacobsen JA, Fullagar JL, Miller MT, Cohen SM..  (2011)  Identifying chelators for metalloprotein inhibitors using a fragment-based approach.,  54  (2): [PMID:21189019] [10.1021/jm101266s]

30. Joseph P, Ouahrani-Bettache S, Montero JL, Nishimori I, Minakuchi T, Vullo D, Scozzafava A, Winum JY, Köhler S, Supuran CT..  (2011)  A new β-carbonic anhydrase from Brucella suis, its cloning, characterization, and inhibition with sulfonamides and sulfamates, leading to impaired pathogen growth.,  19  (3): [PMID:21251841] [10.1016/j.bmc.2010.12.048]

31. Nishimori I, Minakuchi T, Vullo D, Scozzafava A, Supuran CT..  (2011)  Inhibition studies of the β-carbonic anhydrases from the bacterial pathogen Salmonella enterica serovar Typhimurium with sulfonamides and sulfamates.,  19  (16): [PMID:21757360] [10.1016/j.bmc.2011.06.038]

32. Ohradanova A, Vullo D, Pastorekova S, Pastorek J, Jackson DJ, Wörheide G, Supuran CT..  (2012)  Cloning, characterization and sulfonamide inhibition studies of an α-carbonic anhydrase from the living fossil sponge Astrosclera willeyana.,  20  (4): [PMID:22285172] [10.1016/j.bmc.2012.01.007]

33. PubChem BioAssay data set, 

34. Hewitson KS, Vullo D, Scozzafava A, Mastrolorenzo A, Supuran CT..  (2012)  Molecular cloning, characterization, and inhibition studies of a β-carbonic anhydrase from Malassezia globosa, a potential antidandruff target.,  55  (7): [PMID:22424239] [10.1021/jm300203r]

35. PubChem BioAssay data set, 

36. PubChem BioAssay data set, 

37. Del Prete S, Isik S, Vullo D, De Luca V, Carginale V, Scozzafava A, Supuran CT, Capasso C..  (2012)  DNA cloning, characterization, and inhibition studies of an α-carbonic anhydrase from the pathogenic bacterium Vibrio cholerae.,  55  (23): [PMID:23181552] [10.1021/jm301611m]

38. Pan P, Vermelho AB, Capaci Rodrigues G, Scozzafava A, Tolvanen ME, Parkkila S, Capasso C, Supuran CT..  (2013)  Cloning, characterization, and sulfonamide and thiol inhibition studies of an α-carbonic anhydrase from Trypanosoma cruzi, the causative agent of Chagas disease.,  56  (4): [PMID:23391336] [10.1021/jm4000616]

39. Demirdağ R, Çomaklı V, Şentürk M, Ekinci D, İrfan Küfrevioğlu Ö, Supuran CT..  (2013)  Purification and characterization of carbonic anhydrase from sheep kidney and effects of sulfonamides on enzyme activity.,  21  (6): [PMID:22974493] [10.1016/j.bmc.2012.08.018]

40. Vullo D, Leewattanapasuk W, Mühlschlegel FA, Mastrolorenzo A, Capasso C, Supuran CT..  (2013)  Carbonic anhydrase inhibitors: inhibition of the β-class enzyme from the pathogenic yeast Candida glabrata with sulfonamides, sulfamates and sulfamides.,  23  (9): [PMID:23511020] [10.1016/j.bmcl.2013.02.092]

41. Syrjänen L, Vermelho AB, Rodrigues Ide A, Corte-Real S, Salonen T, Pan P, Vullo D, Parkkila S, Capasso C, Supuran CT..  (2013)  Cloning, characterization, and inhibition studies of a β-carbonic anhydrase from Leishmania donovani chagasi, the protozoan parasite responsible for leishmaniasis.,  56  (18): [PMID:23977960] [10.1021/jm400939k]

42. Vullo D, Del Prete S, Osman SM, De Luca V, Scozzafava A, Alothman Z, Supuran CT, Capasso C..  (2014)  Sulfonamide inhibition studies of the δ-carbonic anhydrase from the diatom Thalassiosira weissflogii.,  24  (1): [PMID:24314394] [10.1016/j.bmcl.2013.11.021]

43. Vullo D, Del Prete S, Osman SM, De Luca V, Scozzafava A, Alothman Z, Supuran CT, Capasso C..  (2014)  Sulfonamide inhibition studies of the γ-carbonic anhydrase from the oral pathogen Porphyromonas gingivalis.,  24  (1): [PMID:24316122] [10.1016/j.bmcl.2013.11.030]

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45. PubChem BioAssay data set, 

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50. Prete SD, Vullo D, Osman SM, Scozzafava A, AlOthman Z, Capasso C, Supuran CT..  (2014)  Sulfonamide inhibition study of the carbonic anhydrases from the bacterial pathogen Porphyromonas gingivalis: the β-class (PgiCAb) versus the γ-class (PgiCA) enzymes.,  22  (17): [PMID:25129169] [10.1016/j.bmc.2014.07.048]

51. Vullo D, Del Prete S, Fisher GM, Andrews KT, Poulsen SA, Capasso C, Supuran CT..  (2015)  Sulfonamide inhibition studies of the η-class carbonic anhydrase from the malaria pathogen Plasmodium falciparum.,  23  (3): [PMID:25533402] [10.1016/j.bmc.2014.12.009]

52. Syrjänen L, Kuuslahti M, Tolvanen M, Vullo D, Parkkila S, Supuran CT..  (2015)  The β-carbonic anhydrase from the malaria mosquito Anopheles gambiae is highly inhibited by sulfonamides.,  23  (10): [PMID:25882523] [10.1016/j.bmc.2015.03.081]

53. Vullo D, De Luca V, Del Prete S, Carginale V, Scozzafava A, Capasso C, Supuran CT..  (2015)  Sulfonamide inhibition studies of the γ-carbonic anhydrase from the Antarctic cyanobacterium Nostoc commune.,  23  (8): [PMID:25773015] [10.1016/j.bmc.2015.02.045]

54. Dedeoglu N, DeLuca V, Isik S, Yildirim H, Kockar F, Capasso C, Supuran CT..  (2015)  Sulfonamide inhibition study of the β-class carbonic anhydrase from the caries producing pathogen Streptococcus mutans.,  25  (11): [PMID:25913199] [10.1016/j.bmcl.2015.04.037]

55. Drug metabolism data, 

56. Vullo D, De Luca V, Del Prete S, Carginale V, Scozzafava A, Capasso C, Supuran CT..  (2015)  Sulfonamide inhibition studies of the γ-carbonic anhydrase from the Antarctic bacterium Pseudoalteromonas haloplanktis.,  25  (17): [PMID:26174556] [10.1016/j.bmcl.2015.06.079]

57. Fidan İ, Salmas RE, Arslan M, Şentürk M, Durdagi S, Ekinci D, Şentürk E, Coşgun S, Supuran CT..  (2015)  Carbonic anhydrase inhibitors: Design, synthesis, kinetic, docking and molecular dynamics analysis of novel glycine and phenylalanine sulfonamide derivatives.,  23  (23): [PMID:26534780] [10.1016/j.bmc.2015.10.009]

58. Vullo D, Bhatt A, Mahon BP, McKenna R, Supuran CT..  (2016)  Sulfonamide inhibition studies of the α-carbonic anhydrase from the gammaproteobacterium Thiomicrospira crunogena XCL-2, TcruCA.,  26  (2): [PMID:26691758] [10.1016/j.bmcl.2015.11.104]

59. Del Prete S, Vullo D, De Luca V, Carginale V, Ferraroni M, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2016)  Sulfonamide inhibition studies of the β-carbonic anhydrase from the pathogenic bacterium Vibrio cholerae.,  24  (5): [PMID:26850377] [10.1016/j.bmc.2016.01.037]

60. Vullo D, De Luca V, Del Prete S, Carginale V, Scozzafava A, Osman SM, AlOthman Z, Capasso C, Supuran CT..  (2016)  Sulfonamide inhibition studies of the γ-carbonic anhydrase from the Antarctic bacterium Colwellia psychrerythraea.,  26  (4): [PMID:26832216] [10.1016/j.bmcl.2016.01.023]

61. Eminoğlu A, Vullo D, Aşık A, Çolak DN, Çanakçı S, Beldüz AO, Supuran CT..  (2016)  Sulfonamide inhibition studies of the β-carbonic anhydrase from the newly discovered bacterium Enterobacter sp. B13.,  26  (7): [PMID:26920803] [10.1016/j.bmcl.2016.02.032]

62. Del Prete S, Vullo D, De Luca V, Carginale V, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2016)  Comparison of the sulfonamide inhibition profiles of the α-, β- and γ-carbonic anhydrases from the pathogenic bacterium Vibrio cholerae.,  26  (8): [PMID:26972117] [10.1016/j.bmcl.2016.03.014]

63. Gaspari R, Rechlin C, Heine A, Bottegoni G, Rocchia W, Schwarz D, Bomke J, Gerber HD, Klebe G, Cavalli A..  (2016)  Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.,  59  (9): [PMID:26700575] [10.1021/acs.jmedchem.5b01643]

64. Del Prete S, Vullo D, Di Fonzo P, Osman SM, AlOthman Z, Donald WA, Supuran CT, Capasso C..  (2017)  Sulfonamide inhibition profile of the γ-carbonic anhydrase identified in the genome of the pathogenic bacterium Burkholderia pseudomallei the etiological agent responsible of melioidosis.,  27  (3): [PMID:28025002] [10.1016/j.bmcl.2016.12.035]

65. Linkuvienė V, Talibov VO, Danielson UH, Matulis D..  (2018)  Introduction of Intrinsic Kinetics of Protein-Ligand Interactions and Their Implications for Drug Design.,  61  (6): [PMID:29466001] [10.1021/acs.jmedchem.7b01408]

66. Del Prete S, Vullo D, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2017)  Sulfonamide inhibition profiles of the β-carbonic anhydrase from the pathogenic bacterium Francisella tularensis responsible of the febrile illness tularemia.,  25  (13): [PMID:28511911] [10.1016/j.bmc.2017.05.007]

67. Bernhard Ellinger, Denisa Bojkova, Andrea Zaliani, Jindrich Cinatl, Carsten Claussen, Sandra Westhaus, Jeanette Reinshagen, Maria Kuzikov, Markus Wolf, Gerd Geisslinger, Philip Gribbon, Sandra Ciesek.  (2020)  Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection,  [10.21203/rs.3.rs-23951/v1]

68. Del Prete S, Vullo D, De Luca V, Carginale V, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2016)  Cloning, expression, purification and sulfonamide inhibition profile of the complete domain of the η-carbonic anhydrase from Plasmodium falciparum.,  26  (17): [PMID:27485387] [10.1016/j.bmcl.2016.07.060]

69. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani.  (2020)  Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen,  [10.6019/CHEMBL4495564]

70. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen.  (2020)  Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort,  [10.6019/CHEMBL4495565]

71. Unpublished dataset, 

72. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

73. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]

74. Park E, Song KH, Kim D, Lee M, Van Manh N, Kim H, Hong KB, Lee J, Song JY, Kang S..  (2022)  2-Amino-1,3,4-thiadiazoles as Glutaminyl Cyclases Inhibitors Increase Phagocytosis through Modification of CD47-SIRPα Checkpoint.,  13  (9.0): [PMID:36105338] [10.1021/acsmedchemlett.2c00256]

Source

Source(7):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• Curated Drug Metabolism Pathways
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6