Details of the Drug

General Information of Drug (ID: DMUXSH5)

• Drug Name: 1-Benzyl-1,4-dihydro-4-oxo-3-pyridinesulfonamide
• Synonyms: 1-Benzyl-1,4-dihydro-4-oxo-3-pyridinesulfonamide; CHEMBL1240573; 182556-28-1

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); 264.3
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C12H12N2O3S
  IUPAC Name: 1-benzyl-4-oxopyridine-3-sulfonamide
  Canonical SMILES: C1=CC=C(C=C1)CN2C=CC(=O)C(=C2)S(=O)(=O)N
  InChI: InChI=1S/C12H12N2O3S/c13-18(16,17)12-9-14(7-6-11(12)15)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,13,16,17)
  InChIKey: WIIFYOJVUKTZDG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46933593
  TTD ID: D04SNH

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. Regioselective synthesis of novel 1-substituted 1,4-dihydro-4-oxo-3-pyridinesulfonamides and their inhibition of the... Eur J Med Chem. 2010 Sep;45(9):3656-61.