Details of the Drug

General Information of Drug (ID: DMYCV8E)

• Drug Name: 4-(N-Oxide-2-pyridylthio)pyridine-3-sulfonamide
• Synonyms: CHEMBL1165118; 4-(N-Oxide-2-pyridylthio)pyridine-3-sulfonamide

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); 283.3
  Logarithm of the Partition Coefficient (xlogp); -0.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C10H9N3O3S2
  IUPAC Name: 4-(1-oxidopyridin-1-ium-2-yl)sulfanylpyridine-3-sulfonamide
  Canonical SMILES: C1=CC=[N+](C(=C1)SC2=C(C=NC=C2)S(=O)(=O)N)[O-]
  InChI: InChI=1S/C10H9N3O3S2/c11-18(15,16)9-7-12-5-4-8(9)17-10-3-1-2-6-13(10)14/h1-7H,(H2,11,15,16)
  InChIKey: DQAURQJZVIJAAO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46703924
  TTD ID: D02NQK

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]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_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 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

• [1] Carbonic anhydrase inhibitors: synthesis and inhibition of the human cytosolic isozymes I and II and transmembrane isozymes IX, XII (cancer-associa... Eur J Med Chem. 2010 Jun;45(6):2396-404.