Details of the Drug

General Information of Drug (ID: DMPQKXR)

• Drug Name: PMID27788040-Compound-5b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 465.7
  Logarithm of the Partition Coefficient (xlogp); 5.3
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C29H43N3O2
  IUPAC Name: N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-(3-methyl-1-piperidin-1-ylpentan-3-yl)cyclohexanecarboxamide
  Canonical SMILES: CCC(C)(CCN1CCCCC1)N(CC2=CC3=CC=CC=C3N(C2=O)C)C(=O)C4CCCCC4
  InChI: InChI=1S/C29H43N3O2/c1-4-29(2,17-20-31-18-11-6-12-19-31)32(28(34)23-13-7-5-8-14-23)22-25-21-24-15-9-10-16-26(24)30(3)27(25)33/h9-10,15-16,21,23H,4-8,11-14,17-20,22H2,1-3H3
  InChIKey: LQTUVTFQPOMQHL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 49862986
  TTD ID: D0I8ZE

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.