Details of the Drug

General Information of Drug (ID: DM47KWB)

• Drug Name: Benzo[d]oxazol-2(3H)-one derivative 2
• Synonyms: PMID29334795-Compound-64
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 453.6
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C26H35N3O4
  IUPAC Name: 4-[[4-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propoxy]phenyl]methyl]morpholine
  Canonical SMILES: C1CN(CCN1CCCOC2=CC=C(C=C2)CN3CCOCC3)C4=C5C(=CC=C4)OCCO5
  InChI: InChI=1S/C26H35N3O4/c1-3-24(26-25(4-1)32-19-20-33-26)29-12-10-27(11-13-29)9-2-16-31-23-7-5-22(6-8-23)21-28-14-17-30-18-15-28/h1,3-8H,2,9-21H2
  InChIKey: VZAPQDNGQVGEES-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 71816205
  TTD ID: D0BZ0N

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Ligand	[1]
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	9.39E-01	-0.01	-0.05
Dopamine D2 receptor (D2R)	DTT	DRD2	9.91E-01	-0.02	-0.28
Histamine H3 receptor (H3R)	DTT	HRH3	2.63E-01	0.06	0.23
Histamine H3 receptor (H3R)	DTT	HRH3	6.11E-01	-0.08	-0.69

References

• [1] Progress in the development of histamine H3 receptor antagonists/inverse agonists: a patent review (2013-2017).Expert Opin Ther Pat. 2018 Mar;28(3):175-196.