Details of the Drug

General Information of Drug (ID: DMQHU0J)

• Drug Name: 5-phenyl-2-(4-(piperidin-1-yl)butyl)oxazole
• Synonyms: CHEMBL1257573; 5-phenyl-2-(4-(piperidin-1-yl)butyl)oxazole

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 284.4
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C18H24N2O
  IUPAC Name: 5-phenyl-2-(4-piperidin-1-ylbutyl)-1,3-oxazole
  Canonical SMILES: C1CCN(CC1)CCCCC2=NC=C(O2)C3=CC=CC=C3
  InChI: InChI=1S/C18H24N2O/c1-3-9-16(10-4-1)17-15-19-18(21-17)11-5-8-14-20-12-6-2-7-13-20/h1,3-4,9-10,15H,2,5-8,11-14H2
  InChIKey: XJINDZCEGQZNLD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 52946272
  TTD ID: D07PSG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histamine H3 receptor (H3R)	DTT	HRH3	3.62E-02	-0.09	-0.22

References

• [1] Azole derivatives as histamine H3 receptor antagonists, part 2: C-C and C-S coupled heterocycles. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5883-6.