Details of the Drug

General Information of Drug (ID: DMQU10C)

• Drug Name: PMID30185082-Compound-14
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 443.5
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C25H33FN2O4
  IUPAC Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoranylethoxy)-5-methylbenzamide
  Canonical SMILES: CC1=CC(=C(C=C1)OCC[18F])C(=O)NCCCCN2CCC3=CC(=C(C=C3C2)OC)OC
  InChI: InChI=1S/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)/i26-1
  InChIKey: QVRVXSZKCXFBTE-KPVNRNJOSA-N
• Cross-matching ID:
  PubChem CID: 16737780
  CAS Number: 945992-47-2
  TTD ID: D0E3OT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sigma intracellular receptor 2 (TMEM97)	TT9NXW4	SGMR2_HUMAN	Ligand	[1]

References

• [1] The sigma-2 (-2) receptor: a review of recent patent applications: 2013-2018.Expert Opin Ther Pat. 2018 Sep;28(9):655-663.