Details of the Drug

General Information of Drug (ID: DM0TURE)

• Drug Name: Indandione derivative 3
• Synonyms: PMID27788040-Compound-3c
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 426.5
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C27H26N2O3
  IUPAC Name: 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylindene-1,3-dione
  Canonical SMILES: COC1=CC=CC=C1CN2CCN(CC2)C3(C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5
  InChI: InChI=1S/C27H26N2O3/c1-32-24-14-8-5-9-20(24)19-28-15-17-29(18-16-28)27(21-10-3-2-4-11-21)25(30)22-12-6-7-13-23(22)26(27)31/h2-14H,15-19H2,1H3
  InChIKey: DLIPFFRYKOCUMK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 89559486
  TTD ID: D0O4ML

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuropeptide S receptor (NPSR)	TTV1C0Z	NPSR1_HUMAN	Antagonist	[1]

References

• [1] Neuropeptide S receptor ligands: a patent review (2005-2016).Expert Opin Ther Pat. 2017 Mar;27(3):347-362.