Details of the Drug

General Information of Drug (ID: DMH3FUR)

• Drug Name: Phenylpropylamine derivative 3
• Synonyms: PMID28051882-Compound-5
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 292.4
  Logarithm of the Partition Coefficient (xlogp); 4.9
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C17H28N2O2
  IUPAC Name: N-butyl-N-[3-(4-nitrophenyl)propyl]butan-1-amine
  Canonical SMILES: CCCCN(CCCC)CCCC1=CC=C(C=C1)[N+](=O)[O-]
  InChI: InChI=1S/C17H28N2O2/c1-3-5-13-18(14-6-4-2)15-7-8-16-9-11-17(12-10-16)19(20)21/h9-12H,3-8,13-15H2,1-2H3
  InChIKey: RQYGHCATHJZLFY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46212857
  TTD ID: D0C1YW

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]

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] Are sigma modulators an effective opportunity for cancer treatment A patent overview (1996-2016).Expert Opin Ther Pat. 2017 May;27(5):565-578.