Details of the Drug

General Information of Drug (ID: DMD3U96)

• Drug Name: PMID27788040-Compound-6b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 394.9
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C23H23ClN2O2
  IUPAC Name: 5-(4-chlorophenyl)-7-methoxy-5-(oxan-4-ylmethyl)imidazo[2,1-a]isoindole
  Canonical SMILES: COC1=CC2=C(C=C1)C3=NC=CN3C2(CC4CCOCC4)C5=CC=C(C=C5)Cl
  InChI: InChI=1S/C23H23ClN2O2/c1-27-19-6-7-20-21(14-19)23(26-11-10-25-22(20)26,15-16-8-12-28-13-9-16)17-2-4-18(24)5-3-17/h2-7,10-11,14,16H,8-9,12-13,15H2,1H3
  InChIKey: XRZGTQYRLUSRHL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46202376
  TTD ID: D09AVU

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.