Details of the Drug

General Information of Drug (ID: DM3FZ6P)

• Drug Name: IODIDE
• Synonyms: Iodide ion; 20461-54-5; Iodide-127; Iodide(1-); iodinane; trihydridoiodine; iodine anion; Iodide anion; Iodide Salt; lambda(3)-iodane; UNII-09G4I6V86Q; I-; CHEMBL185537; CHEBI:16382; 09G4I6V86Q; Colloidal iodine; Iodine ion; Iodide ion(1-); Iodine(1-); Iodine, ion (I1-); AC1L1IXU; hydriodic acid, ion(1-); CTK1A4386; CHEBI:37181; BDBM26981; XMBWDFGMSWQBCA-UHFFFAOYSA-M; Iodide (6CI,7CI,8CI,9CI); Ba 2796; DB12754; LS-193152

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 126.904
  Topological Polar Surface Area (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: I-
  IUPAC Name: iodide
  Canonical SMILES: [I-]
  InChI: InChI=1S/HI/h1H/p-1
  InChIKey: XMBWDFGMSWQBCA-UHFFFAOYSA-M
• Cross-matching ID:
  PubChem CID: 30165
  ChEBI ID: CHEBI:16382
  CAS Number: 20461-54-5
  DrugBank ID: DB12754
  TTD ID: D08RKK

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]

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

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] 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.
• [3] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
• [4] 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).
• [5] Carbonic anhydrase inhibitors. Antioxidant polyphenols effectively inhibit mammalian isoforms I-XV. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5050-3.
• [6] 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.
• [7] 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.
• [8] 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.
• [9] Sulfonamide linked neoglycoconjugates--a new class of inhibitors for cancer-associated carbonic anhydrases. J Med Chem. 2010 Apr 8;53(7):2913-26.
• [10] Carbonic anhydrase inhibitors. Inhibition studies of a coral secretory isoform by sulfonamides. Bioorg Med Chem. 2009 Jul 15;17(14):5054-8.
• [11] 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.
• [12] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
• [13] Selective effect of thiazides on the human osteoblast-like cell line MG-63. Kidney Int. 1996 Nov;50(5):1476-82.
• [14] Inhibition of carbonic anhydrases I and II by N-unsubstituted carbamate esters. J Biol Chem. 1992 Dec 15;267(35):25044-50.
• [15] Nature of the inhibition of carbonic anhydrase by acetazolamide and benzthiazide. J Pharmacol Exp Ther. 1961 Mar;131:271-4.