Details of the Drug

General Information of Drug (ID: DM417XY)

• Drug Name: Aryl alkanolamine derivative 1
• Synonyms: PMID28051882-Compound-7
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 309.4
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C21H27NO
  IUPAC Name: 2-(4-phenylphenyl)-4-piperidin-1-ylbutan-1-ol
  Canonical SMILES: C1CCN(CC1)CCC(CO)C2=CC=C(C=C2)C3=CC=CC=C3
  InChI: InChI=1S/C21H27NO/c23-17-21(13-16-22-14-5-2-6-15-22)20-11-9-19(10-12-20)18-7-3-1-4-8-18/h1,3-4,7-12,21,23H,2,5-6,13-17H2
  InChIKey: DUVDSTKOGVWACP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 91884637
  TTD ID: D0E9CK

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	Antagonist	[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.