Details of the Drug

General Information of Drug (ID: DMRA736)

• Drug Name: Saccharin
• Synonyms: saccharin; 81-07-2; o-Sulfobenzimide; Saccharine; o-Benzoic sulfimide; Saccharimide; Benzosulfimide; o-Benzosulfimide; Benzoic sulfimide; Benzosulphimide; Saccharinose; Garantose; Saccharinol; Gluside; Saccharin acid; Benzosulfinide; Hermesetas; Saccharol; Sweeta; Saccharin insoluble; Glucid; Benzoic sulphimide; 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide; Saccharina; Zaharina; Sucrette; Sacarina; Kandiset; Sykose; Saxin; o-Benzoyl sulfimide; Benzo-2-sulphimide; Sucre edulcor; o-Benzoic sulphimide; Benzoylsulfonic Imide; o-Sulfobenzoic acid im

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); 183.19
  Topological Polar Surface Area (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C7H5NO3S
  IUPAC Name: 1,1-dioxo-1,2-benzothiazol-3-one
  Canonical SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
  InChI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
  InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5143
  ChEBI ID: CHEBI:32111
  CAS Number: 128-44-9
  DrugBank ID: DB12418
  TTD ID: D0A0YX
  VARIDT ID: DR00801

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[2]
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[3]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[3]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[4]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_HUMAN	Inhibitor	[4]

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 XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
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
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09

References

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• [3] Mutation of Phe91 to Asn in human carbonic anhydrase I unexpectedly enhanced both catalytic activity and affinity for sulfonamide inhibitors. Bioorg Med Chem. 2010 Aug 1;18(15):5498-503.
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• [5] 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.
• [6] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
• [7] 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).
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• [21] Cloning, expression, post-translational modifications and inhibition studies on the latest mammalian carbonic anhydrase isoform, CA XV. J Med Chem. 2009 Feb 12;52(3):646-54.
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