Details of the Drug

General Information of Drug (ID: DMDZHAB)

• Drug Name: PMID26004420-Compound-WO2013062900C
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 415.5
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C25H25N3O3
  IUPAC Name: 6-[2-oxo-4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
  Canonical SMILES: C1CC2=C(CC1N3CCN(CC3=O)CCC4=CC5=C(C=C4)C(=O)OC5)C=CC(=C2)C#N
  InChI: InChI=1S/C25H25N3O3/c26-14-18-1-3-20-13-22(5-4-19(20)12-18)28-10-9-27(15-24(28)29)8-7-17-2-6-23-21(11-17)16-31-25(23)30/h1-3,6,11-12,22H,4-5,7-10,13,15-16H2
  InChIKey: IXHFMRBAJKIWFU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 71519588
  TTD ID: D0TH5W

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inward rectifier potassium channel Kir1.1 (KCNJ1)	TTJ13ST	KCNJ1_HUMAN	Inhibitor	[1]

References

• [1] Inhibitors of the renal outer medullary potassium channel: a patent review.Expert Opin Ther Pat. 2015;25(9):1035-51.