Details of the Drug

General Information of Drug (ID: DMK72JS)

• Drug Name: PMID27788040-Compound-5c
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 467.6
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C28H41N3O3
  IUPAC Name: N-(3-methyl-1-morpholin-4-ylpentan-3-yl)-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide
  Canonical SMILES: CCC(C)(CCN1CCOCC1)N(CC2=CC3=CC=CC=C3N(C2=O)C)C(=O)C4CCCCC4
  InChI: InChI=1S/C28H41N3O3/c1-4-28(2,14-15-30-16-18-34-19-17-30)31(27(33)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)29(3)26(24)32/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3
  InChIKey: FWHNGUFKFXDMER-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44156964
  TTD ID: D0WI0P

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.