Details of the Drug

General Information of Drug (ID: DMVFB93)

Drug Name
Nitrate
Synonyms
nitrate; NITRATE ION; 14797-55-8; Nitrate(1-); UNII-T93E9Y2844; Nitrate(6CI,7CI,8CI,9CI); UN3218; CHEMBL186200; NO3-; Nitrates; CHEBI:17632; T93E9Y2844; NO3; trioxidonitrate; trioxonitrate; nitrooxidane; trioxonitrate(V); trioxonitrate(1-); trioxidonitrate(1-); AC1L1ADK; Nitrates, inorganic, n.o.s.; CTK0H4660; BDBM26988; NHNBFGGVMKEFGY-UHFFFAOYSA-N; 84145-82-4 (Parent); NO3(-); AKOS015904030; MCULE-5142506228; [NO3](-); Nitrates, inorganic, aqueous solution, n.o.s.; I14-18318; Nitrates, inorganic, n.o.s. [UN1447] [Oxidizer]; Nitrates, in
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) 62.005
Topological Polar Surface Area (xlogp) -1.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
NO3-
IUPAC Name
nitrate
Canonical SMILES
[N+](=O)([O-])[O-]
InChI
InChI=1S/NO3/c2-1(3)4/q-1
InChIKey
NHNBFGGVMKEFGY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
943
ChEBI ID
CHEBI:17632
DrugBank ID
DB14049
TTD ID
D00RJT
VARIDT ID
DR00009

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Anion exchange transporter (SLC26A7) DTOTME4 S26A7_HUMAN Substrate [2]
Sodium/iodide cotransporter (SLC5A5) DTZAH46 SC5A5_HUMAN Substrate [3]
Vesicular H(+)/Aspartate-glutamate cotransporter (SLC17A5) DTWLACT S17A5_HUMAN Substrate [4]
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 I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Sodium/iodide cotransporter (SLC5A5) DTP NIS 7.70E-16 -2.18E-01 -5.48E-01
Vesicular H(+)/Aspartate-glutamate cotransporter (SLC17A5) DTP AST 4.66E-05 -1.66E-01 -4.42E-01
Anion exchange transporter (SLC26A7) DTP SLC26A7 3.16E-11 -3.62E-01 -7.55E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors. Inhibition of the newly isolated murine isozyme XIII with anions. Bioorg Med Chem Lett. 2004 Nov 1;14(21):5435-9.
2 The Transporter Classification Database (TCDB): recent advances. Nucleic Acids Res. 2016 Jan 4;44(D1):D372-9. (ID: 2.A.53.2.6)
3 The Transporter Classification Database (TCDB): recent advances. Nucleic Acids Res. 2016 Jan 4;44(D1):D372-9. (ID: 2.A.21.5.1)
4 Sialin (SLC17A5) functions as a nitrate transporter in the plasma membrane. Proc Natl Acad Sci U S A. 2012 Aug 14;109(33):13434-9.
5 Vesicular uptake of N-acetylaspartylglutamate is catalysed by sialin (SLC17A5). Biochem J. 2013 Aug 15;454(1):31-8.
6 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.
7 Carbonic anhydrase inhibitors: inhibition of mammalian isoforms I-XIV with a series of substituted phenols including paracetamol and salicylic acid. Bioorg Med Chem. 2008 Aug 1;16(15):7424-8.
8 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
9 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2597).
10 Carbonic anhydrase inhibitors. Antioxidant polyphenols effectively inhibit mammalian isoforms I-XV. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5050-3.
11 Carbonic anhydrase inhibitors. Inhibition of mammalian isoforms I-XIV with a series of natural product polyphenols and phenolic acids. Bioorg Med Chem. 2010 Mar 15;18(6):2159-2164.
12 Understanding the Dual Inhibition of COX-2 and Carbonic Anhydrase-II by Celecoxib and CG100649 Using Density Functional Theory Calculations and other Molecular Modelling Approaches. Protein Pept Lett. 2015;22(10):903-12.
13 Carbonic anhydrase inhibitors. Interaction of the antitumor sulfamate EMD 486019 with twelve mammalian carbonic anhydrase isoforms: Kinetic and X-r... Bioorg Med Chem Lett. 2008 Aug 1;18(15):4282-6.
14 Sulfonamide linked neoglycoconjugates--a new class of inhibitors for cancer-associated carbonic anhydrases. J Med Chem. 2010 Apr 8;53(7):2913-26.
15 Carbonic anhydrase inhibitors. Inhibition studies of a coral secretory isoform by sulfonamides. Bioorg Med Chem. 2009 Jul 15;17(14):5054-8.
16 Localization of diuretic effects along the loop of Henle: an in vivo microperfusion study in rats. Clin Sci (Lond). 2000 Apr;98(4):481-8.
17 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
18 Selective effect of thiazides on the human osteoblast-like cell line MG-63. Kidney Int. 1996 Nov;50(5):1476-82.
19 Inhibition of carbonic anhydrases I and II by N-unsubstituted carbamate esters. J Biol Chem. 1992 Dec 15;267(35):25044-50.
20 Nature of the inhibition of carbonic anhydrase by acetazolamide and benzthiazide. J Pharmacol Exp Ther. 1961 Mar;131:271-4.