Sodium salt hydrogen carbonate

ID: ALA1353

Chembl Id: CHEMBL1353

Cas Number: 144-55-8

PubChem CID: 516892

Product Number: W14580

Max Phase: Approved

First Approval: 1985

Molecular Formula: CHNaO3

Molecular Weight: 84.01

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Baking soda | Bicarbonate of soda | Carbonic acid monosodium salt | Carbonic acid sodium salt (1:1) | Genitron tp-bch 51051 | Hydrocerol esc 5671 | Nabic | Natrii hydrogenocarbonas | Natrum bicarbonicum | Sodium acid carbonate | Sodium bicarbonate | Sodium bicarbonate anhydrous | B1654 | E-500(II) | INS NO.500(II) | INS-500(II) | NSC-134031 | SODIUM BICARBONATE|144-55-8|Sodium hydrogen carbonate|Baking soda|Sodium hydrogencarbonate|Bicarbonate of soda|Sodium acid carbonate|Carbonic acid monosodiShow More

Trade Names(10): Baking Soda | Monosodium Carbonate | Neut | Nurse harveys | S-bicarb | S-bicarb sf | Soda Mint | Sodibic | Sodium bicarbonate | Thamicarb

Canonical SMILES:  O=C([O-])O.[Na+]

Standard InChI:  InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1

Standard InChI Key:  UIIMBOGNXHQVGW-UHFFFAOYSA-M

Alternative Forms

  1. Parent:

Associated Targets(Human)

CA1 Tclin Carbonic anhydrase I (13240 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CA2 Tclin Carbonic anhydrase II (17698 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CA4 Tclin Carbonic anhydrase IV (2163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CA5A Tclin Carbonic anhydrase VA (1168 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CA9 Tclin Carbonic anhydrase IX (8255 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CA5B Tclin Carbonic anhydrase V (54 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Astrosclerin-3 (80 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Malus domestica (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Venturia inaequalis (72 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium verticillioides (912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Colletotrichum musae (107 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Thielaviopsis paradoxa (80 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lasiodiplodia theobromae (193 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Carbonic anhydrase (197 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma cruzi (99888 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Carbonic anhydrase (37 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (11336 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: YesChemical Probe: NoParenteral: Yes
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: YesAvailability: YesProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 84.01Molecular Weight (Monoisotopic): 83.9823AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Innocenti A, Vullo D, Scozzafava A, Casey JR, Supuran C..  (2005)  Carbonic anhydrase inhibitors. Interaction of isozymes I, II, IV, V, and IX with carboxylates.,  15  (3): [PMID:15664815] [10.1016/j.bmcl.2004.11.057]
2. Rusconi S, Innocenti A, Vullo D, Mastrolorenzo A, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors. Interaction of isozymes I, II, IV, V, and IX with phosphates, carbamoyl phosphate, and the phosphonate antiviral drug foscarnet.,  14  (23): [PMID:15501037] [10.1016/j.bmcl.2004.09.064]
3. Burghout P, Vullo D, Scozzafava A, Hermans PW, Supuran CT..  (2011)  Inhibition of the β-carbonic anhydrase from Streptococcus pneumoniae by inorganic anions and small molecules: Toward innovative drug design of antiinfectives?,  19  (1): [PMID:21163660] [10.1016/j.bmc.2010.11.031]
4. Cincinelli A, Martellini T, Innocenti A, Scozzafava A, Supuran CT..  (2011)  Purification and inhibition studies with anions and sulfonamides of an α-carbonic anhydrase from the Antarctic seal Leptonychotes weddellii.,  19  (6): [PMID:21377369] [10.1016/j.bmc.2011.02.015]
5. Greene N, Fisk L, Naven RT, Note RR, Patel ML, Pelletier DJ..  (2010)  Developing structure-activity relationships for the prediction of hepatotoxicity.,  23  (7): [PMID:20553011] [10.1021/tx1000865]
6. Fourches D, Barnes JC, Day NC, Bradley P, Reed JZ, Tropsha A..  (2010)  Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.,  23  (1): [PMID:20014752] [10.1021/tx900326k]
7. Unpublished dataset, 
8. Vullo D, Nishimori I, Minakuchi T, Scozzafava A, Supuran CT..  (2011)  Inhibition studies with anions and small molecules of two novel β-carbonic anhydrases from the bacterial pathogen Salmonella enterica serovar Typhimurium.,  21  (12): [PMID:21570835] [10.1016/j.bmcl.2011.04.105]
9. Liu Z, Shi Q, Ding D, Kelly R, Fang H, Tong W..  (2011)  Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).,  (12): [PMID:22194678] [10.1371/journal.pcbi.1002310]
10. Ohradanova A, Vullo D, Pastorekova S, Pastorek J, Jackson DJ, Wörheide G, Supuran CT..  (2012)  Anion inhibition studies of an α-carbonic anhydrase from the living fossil Astrosclera willeyana.,  22  (3): [PMID:22227210] [10.1016/j.bmcl.2011.12.085]
11. De Luca V, Vullo D, Scozzafava A, Carginale V, Rossi M, Supuran CT, Capasso C..  (2012)  Anion inhibition studies of an α-carbonic anhydrase from the thermophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1.,  22  (17): [PMID:22835873] [10.1016/j.bmcl.2012.06.106]
12. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 
13. Vullo D, De Luca V, Scozzafava A, Carginale V, Rossi M, Supuran CT, Capasso C..  (2012)  Anion inhibition studies of the fastest carbonic anhydrase (CA) known, the extremo-CA from the bacterium Sulfurihydrogenibium azorense.,  22  (23): [PMID:23072866] [10.1016/j.bmcl.2012.09.065]
14. Ilhan K, Arslan U, Karabulut OA..  (2006)  The effect of sodium bicarbonate alone or in combination with a reduced dose of tebuconazole on the control of apple scab,  25  (9): [10.1016/j.cropro.2006.01.002]
15. Alvindia DG, Natsuaki KT..  (2007)  Control of crown rot-causing fungal pathogens of banana by inorganic salts and a surfactant,  26  (11): [10.1016/j.cropro.2007.02.008]
16. Nishimori I, Vullo D, Minakuchi T, Scozzafava A, Capasso C, Supuran CT..  (2013)  Restoring catalytic activity to the human carbonic anhydrase (CA) related proteins VIII, X and XI affords isoforms with high catalytic efficiency and susceptibility to anion inhibition.,  23  (1): [PMID:23200251] [10.1016/j.bmcl.2012.10.103]
17. Vullo D, Isik S, Del Prete S, De Luca V, Carginale V, Scozzafava A, Supuran CT, Capasso C..  (2013)  Anion inhibition studies of the α-carbonic anhydrase from the pathogenic bacterium Vibrio cholerae.,  23  (6): [PMID:23414807] [10.1016/j.bmcl.2013.01.084]
18. Monti SM, De Simone G, Dathan NA, Ludwig M, Vullo D, Scozzafava A, Capasso C, Supuran CT..  (2013)  Kinetic and anion inhibition studies of a β-carbonic anhydrase (FbiCA 1) from the C4 plant Flaveria bidentis.,  23  (6): [PMID:23414801] [10.1016/j.bmcl.2013.01.087]
19. Del Prete S, Vullo D, De Luca V, Carginale V, Scozzafava A, Supuran CT, Capasso C..  (2013)  A highly catalytically active γ-carbonic anhydrase from the pathogenic anaerobe Porphyromonas gingivalis and its inhibition profile with anions and small molecules.,  23  (14): [PMID:23769640] [10.1016/j.bmcl.2013.05.063]
20. Pan P, Vermelho AB, Scozzafava A, Parkkila S, Capasso C, Supuran CT..  (2013)  Anion inhibition studies of the α-carbonic anhydrase from the protozoan pathogen Trypanosoma cruzi, the causative agent of Chagas disease.,  21  (15): [PMID:23790722] [10.1016/j.bmc.2013.05.058]
21. Vullo D, Sai Kumar RS, Scozzafava A, Capasso C, Ferry JG, Supuran CT..  (2013)  Anion inhibition studies of a β-carbonic anhydrase from Clostridium perfringens.,  23  (24): [PMID:24210500] [10.1016/j.bmcl.2013.10.037]
22. Nishimori I, Vullo D, Minakuchi T, Scozzafava A, Osman SM, AlOthman Z, Capasso C, Supuran CT..  (2014)  Anion inhibition studies of two new β-carbonic anhydrases from the bacterial pathogen Legionella pneumophila.,  24  (4): [PMID:24461298] [10.1016/j.bmcl.2013.12.124]
23. Del Prete S, Vullo D, Fisher GM, Andrews KT, Poulsen SA, Capasso C, Supuran CT..  (2014)  Discovery of a new family of carbonic anhydrases in the malaria pathogen Plasmodium falciparum--the η-carbonic anhydrases.,  24  (18): [PMID:25168745] [10.1016/j.bmcl.2014.08.015]
24. Vullo D, Del Prete S, Osman SM, Scozzafava A, Alothman Z, Supuran CT, Capasso C..  (2014)  Anion inhibition study of the β-class carbonic anhydrase (PgiCAb) from the oral pathogen Porphyromonas gingivalis.,  24  (18): [PMID:25168748] [10.1016/j.bmcl.2014.08.014]
25. De Luca V, Vullo D, Del Prete S, Carginale V, Scozzafava A, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2015)  Cloning, characterization and anion inhibition studies of a new γ-carbonic anhydrase from the Antarctic bacterium Pseudoalteromonas haloplanktis.,  23  (15): [PMID:26145820] [10.1016/j.bmc.2015.06.021]
26. Pinard MA, Lotlikar SR, Boone CD, Vullo D, Supuran CT, Patrauchan MA, McKenna R..  (2015)  Structure and inhibition studies of a type II beta-carbonic anhydrase psCA3 from Pseudomonas aeruginosa.,  23  (15): [PMID:26068018] [10.1016/j.bmc.2015.05.029]
27. De Luca V, Vullo D, Del Prete S, Carginale V, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2016)  Cloning, characterization and anion inhibition studies of a γ-carbonic anhydrase from the Antarctic bacterium Colwellia psychrerythraea.,  24  (4): [PMID:26778292] [10.1016/j.bmc.2016.01.005]
28. Del Prete S, Vullo D, De Luca V, Carginale V, di Fonzo P, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2016)  Anion inhibition profiles of the complete domain of the η-carbonic anhydrase from Plasmodium falciparum.,  24  (18): [PMID:27480028] [10.1016/j.bmc.2016.07.034]
29. WHO Anatomical Therapeutic Chemical Classification, 
30. British National Formulary (72nd edition), 
31. Del Prete S, Vullo D, Di Fonzo P, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2017)  Anion inhibition profiles of the γ-carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei responsible of melioidosis and highly drug resistant to common antibiotics.,  25  (2): [PMID:27914949] [10.1016/j.bmc.2016.11.021]
32. Del Prete S, Vullo D, di Fonzo P, Carginale V, Supuran CT, Capasso C..  (2017)  Comparison of the anion inhibition profiles of the β- and γ-carbonic anhydrases from the pathogenic bacterium Burkholderia pseudomallei.,  25  (6): [PMID:28238511] [10.1016/j.bmc.2017.02.032]
33. Chen M, Suzuki A, Thakkar S, Yu K, Hu C, Tong W..  (2016)  DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans.,  21  (4): [PMID:26948801] [10.1016/j.drudis.2016.02.015]
34. Del Prete S, Vullo D, Osman SM, AlOthman Z, Donald WA, Winum JY, Supuran CT, Capasso C..  (2017)  Anion inhibitors of the β-carbonic anhydrase from the pathogenic bacterium responsible of tularemia, Francisella tularensis.,  25  (17): [PMID:28754318] [10.1016/j.bmc.2017.07.033]
35. Unpublished dataset, 
36. 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]
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