Details of the Drug

General Information of Drug (ID: DMTDIA6)

• Drug Name: Phenylpropylamine derivative 2
• Synonyms: PMID28051882-Compound-4
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 348.5
  Logarithm of the Partition Coefficient (xlogp); 7.5
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C21H36N2O2
  IUPAC Name: N-[3-(4-nitrophenyl)propyl]dodecan-1-amine
  Canonical SMILES: CCCCCCCCCCCCNCCCC1=CC=C(C=C1)[N+](=O)[O-]
  InChI: InChI=1S/C21H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-18-22-19-12-13-20-14-16-21(17-15-20)23(24)25/h14-17,22H,2-13,18-19H2,1H3
  InChIKey: HPQAMSDOLBKJBM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46196429
  TTD ID: D0L0CD

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.