Details of the Drug

General Information of Drug (ID: DMKD470)

• Drug Name: PMID30185082-Compound-64
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 353.4
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C19H22F3NO2
  IUPAC Name: 2-methoxy-4-[3-[[4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
  Canonical SMILES: CC(CCC1=CC(=C(C=C1)O)OC)NCC2=CC=C(C=C2)C(F)(F)F
  InChI: InChI=1S/C19H22F3NO2/c1-13(3-4-14-7-10-17(24)18(11-14)25-2)23-12-15-5-8-16(9-6-15)19(20,21)22/h5-11,13,23-24H,3-4,12H2,1-2H3
  InChIKey: JWMMMNZRBWMHKZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 66731659
  TTD ID: D0SG9W

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor sigma 1 (OPRS1)	TT5TPI6	SGMR1_HUMAN	Ligand	[1]
Sigma intracellular receptor 2 (TMEM97)	TT9NXW4	SGMR2_HUMAN	Ligand	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor sigma 1 (OPRS1)	DTT	SIGMAR1	7.77E-01	-0.02	-0.07
Opioid receptor sigma 1 (OPRS1)	DTT	SIGMAR1	1.88E-01	-0.01	-0.17

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.