Details of the Drug

General Information of Drug (ID: DMVCKZT)

• Drug Name: Phenylpropylamine derivative 1
• Synonyms: PMID28051882-Compound-3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 278.39
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H26N2O2
  IUPAC Name: N-[3-(4-nitrophenyl)propyl]heptan-1-amine
  Canonical SMILES: CCCCCCCNCCCC1=CC=C(C=C1)[N+](=O)[O-]
  InChI: InChI=1S/C16H26N2O2/c1-2-3-4-5-6-13-17-14-7-8-15-9-11-16(12-10-15)18(19)20/h9-12,17H,2-8,13-14H2,1H3
  InChIKey: LAKCRRVRMIUBSO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 20534903
  TTD ID: D0G4GT

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.