Details of the Drug

General Information of Drug (ID: DML0B97)

• Drug Name: HOE-694
• Synonyms: 141923-47-9; 3-METHYLSULFONYL-4-PIPERIDIN-1-YLBENZOYL GUANIDINE; HOE694; AC1L3XEA; CHEMBL62231; SCHEMBL3906516; CTK4C2847; ZINC3915646; AKOS030541973; KB-236684; TX-016775; 3-methylsulphonyl-4-piperidinobenzoyl-guanidine

Indication

Disease Entry	ICD 11	Status	REF
Heart arrhythmia	BC65	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 324.4
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C14H20N4O3S
  IUPAC Name: N-(diaminomethylidene)-3-methylsulfonyl-4-piperidin-1-ylbenzamide
  Canonical SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(=O)N=C(N)N)N2CCCCC2
  InChI: InChI=1S/C14H20N4O3S/c1-22(20,21)12-9-10(13(19)17-14(15)16)5-6-11(12)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8H2,1H3,(H4,15,16,17,19)
  InChIKey: WITSYJHGEIZBQU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 123841
  ChEBI ID: CHEMBL62231
  TTD ID: D0K2CV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sodium/hydrogen exchanger 1 (SLC9A1)	TTGSEFH	SL9A1_HUMAN	Inhibitor	[2]
Sodium/hydrogen exchanger 3 (SLC9A3)	TTFZVPO	SL9A3_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Heart arrhythmia
• ICD Disease Classification: BC65

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Sodium/hydrogen exchanger 3 (SLC9A3)	DTT	SLC9A3	6.83E-01	-0.03	-0.13

References

• [1] Effect of Hoe 694, a novel Na(+)-H+ exchange inhibitor, on intracellular pH regulation in the guinea-pig ventricular myocyte. Br J Pharmacol. 1996 Aug;118(8):1905-12.
• [2] (2-Methyl-5-(methylsulfonyl)benzoyl)guanidine Na+/H+ antiporter inhibitors. J Med Chem. 1997 Jun 20;40(13):2017-34.