Details of the Drug

General Information of Drug (ID: DMW3X1I)

• Drug Name: PMID27788040-Compound-5a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 492.7
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C30H44N4O2
  IUPAC Name: N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]cyclohexanecarboxamide
  Canonical SMILES: CN1CCN(CC1)C2(CCCCC2)CN(CC3=CC4=CC=CC=C4N(C3=O)C)C(=O)C5CCCCC5
  InChI: InChI=1S/C30H44N4O2/c1-31-17-19-34(20-18-31)30(15-9-4-10-16-30)23-33(29(36)24-11-5-3-6-12-24)22-26-21-25-13-7-8-14-27(25)32(2)28(26)35/h7-8,13-14,21,24H,3-6,9-12,15-20,22-23H2,1-2H3
  InChIKey: PJVMTTZJMVQBDL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46208464
  TTD ID: D0AT0A

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.