Details of the Drug

General Information of Drug (ID: DMA6BCH)

• Drug Name: Indandione derivative 1
• Synonyms: PMID27788040-Compound-3a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 396.5
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C26H24N2O2
  IUPAC Name: 2-(4-benzylpiperazin-1-yl)-2-phenylindene-1,3-dione
  Canonical SMILES: C1CN(CCN1CC2=CC=CC=C2)C3(C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5
  InChI: InChI=1S/C26H24N2O2/c29-24-22-13-7-8-14-23(22)25(30)26(24,21-11-5-2-6-12-21)28-17-15-27(16-18-28)19-20-9-3-1-4-10-20/h1-14H,15-19H2
  InChIKey: NYQQLNFEZNJIIX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 8088007
  TTD ID: D0M3DM

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.