Details of the Drug

General Information of Drug (ID: DMT5E36)

Drug Name
BICARBONATE
Synonyms
bicarbonate; Hydrogen carbonate; Bicarbonate ion; Carbonate, hydrogen; Hydrogencarbonate; Bicarbonate ions; 71-52-3; UNII-HN1ZRA3Q20; HCO3-; HN1ZRA3Q20; Bicarbonate anion; Hydrocarbonate(1-); Monohydrogen carbonate; Hydrogen carbonate ion; Hydrogen carbonate anion; Carbonate (HCO31-); Bicarbonates; Carbonate ion (HCO31-); Carboxyolate; Acid carbonate; hydrogen-carbonate; HYDROXYFORMATE; hydrogencarbonate(1-); HCO3; Carbonic acid, ion(1-); hydrogentrioxocarbonate(IV); hydrogentrioxocarbonate(1-); AC1L19ZH
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 61.017
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
CHO3-
IUPAC Name
hydrogen carbonate
Canonical SMILES
C(=O)(O)[O-]
InChI
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
InChIKey
BVKZGUZCCUSVTD-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
769
ChEBI ID
CHEMBL17544
CAS Number
71-52-3
TTD ID
D09JAR
VARIDT ID
DR00138
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_HUMAN Inhibitor [1]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Anion exchange protein 2 (SLC4A2) DTF7GAL B3A2_HUMAN Substrate [2]
Sulfate anion transporter 1 (SLC26A1) DTJ785O S26A1_HUMAN Substrate [3]
Anion exchange transporter (SLC26A7) DTOTME4 S26A7_HUMAN Substrate [4]
Anion exchange protein 3 (SLC4A3) DT4X2AH B3A3_HUMAN Substrate [5]
Anion transporter/exchanger protein 9 (SLC26A9) DT0TZPS S26A9_HUMAN Substrate [6]
Anion exchange transporter (SLC26A6) DTVGOLN S26A6_HUMAN Substrate [7]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Adenylate cyclase type 10 (ADCY10) OTYSTB0R ADCYA_HUMAN Gene/Protein Processing [8]
Carbonic anhydrase 3 (CA3) OT9ILP2U CAH3_HUMAN Biotransformations [9]
Chloride anion exchanger (SLC26A3) OTBNK2U2 S26A3_HUMAN Regulation of Drug Effects [10]
Solute carrier family 26 member 6 (SLC26A6) OTR8LTK0 S26A6_HUMAN Regulation of Drug Effects [11]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Carbonic anhydrase IX (CA-IX) DTT CA9 6.08E-15 2.8 7.25
Anion exchange transporter (SLC26A6) DTP SLC26A6 1.11E-02 -6.73E-01 -1.42E+00
Anion exchange transporter (SLC26A7) DTP SLC26A7 6.29E-07 -1.19E+00 -3.64E+00
Sulfate anion transporter 1 (SLC26A1) DTP SAT1 3.31E-02 -1.17E-01 -5.43E-01
Anion exchange protein 2 (SLC4A2) DTP AE2 5.40E-05 -5.61E-01 -1.60E+00
Anion exchange protein 3 (SLC4A3) DTP AE3 1.59E-02 -1.03E-01 -2.64E-01
Anion transporter/exchanger protein 9 (SLC26A9) DTP SLC26A9 1.55E-01 -1.44E+00 -1.03E+00
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors. Inhibition of isozymes I, II, IV, V, and IX with anions isosteric and isoelectronic with sulfate, nitrate, and carbo... Bioorg Med Chem Lett. 2005 Feb 1;15(3):567-71.
2 HCO3-/Cl- anion exchanger SLC4A2 is required for proper osteoclast differentiation and function. Proc Natl Acad Sci U S A. 2008 Nov 4;105(44):16934-9.
3 SLC26A Gene Family Participate in pH Regulation during Enamel Maturation. PLoS One. 2015 Dec 15;10(12):e0144703.
4 Vasopressin induces expression of the Cl-/HCO3- exchanger SLC26A7 in kidney medullary collecting ducts of Brattleboro rats. Am J Physiol Renal Physiol. 2006 May;290(5):F1194-201.
5 The SLC4 family of bicarbonate (HCO??) transporters. Mol Aspects Med. 2013 Apr-Jun;34(2-3):159-82.
6 SLC26A9 is expressed in gastric surface epithelial cells, mediates Cl-/HCO3- exchange, and is inhibited by NH4+. Am J Physiol Cell Physiol. 2005 Aug;289(2):C493-505.
7 Metabolon disruption: a mechanism that regulates bicarbonate transport. EMBO J. 2005 Jul 20;24(14):2499-511.
8 [HCO3-]-regulated expression and activity of soluble adenylyl cyclase in corneal endothelial and Calu-3 cells. BMC Physiol. 2004 Apr 29;4:8. doi: 10.1186/1472-6793-4-8.
9 Carbonic anhydrase inhibitors: cloning, characterization, and inhibition studies of the cytosolic isozyme III with sulfonamides. Bioorg Med Chem. 2007 Dec 1;15(23):7229-36.
10 Acute regulation of the SLC26A3 congenital chloride diarrhoea anion exchanger (DRA) expressed in Xenopus oocytes. J Physiol. 2003 May 15;549(Pt 1):3-19. doi: 10.1113/jphysiol.2003.039818. Epub 2003 Mar 21.
11 Estrogen treatment reduced oxalate transporting activity and enhanced migration through the involvement of SLC26A6 in lung cancer cells. Toxicol In Vitro. 2022 Aug;82:105373. doi: 10.1016/j.tiv.2022.105373. Epub 2022 Apr 29.