Details of the Drug

General Information of Drug (ID: DMHN5KW)

• Drug Name: Piperidine derivative 1
• Synonyms: PMID29334795-Compound-60
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 396.5
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C25H33FN2O
  IUPAC Name: 3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
  Canonical SMILES: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)CN3CCCCC3)C4=CC=C(C=C4)F
  InChI: InChI=1S/C25H33FN2O/c1-27(2)14-6-13-25(22-8-10-23(26)11-9-22)24-12-7-20(17-21(24)19-29-25)18-28-15-4-3-5-16-28/h7-12,17H,3-6,13-16,18-19H2,1-2H3
  InChIKey: UWNUOIHSSBTGRY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 72792768
  TTD ID: D0VX6P

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H1 receptor (H1R)	TTTIBOJ	HRH1_HUMAN	Not Available	[1]
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Not Available	[1]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_HUMAN	Not Available	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
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
Serotonin transporter (SERT)	DTT	SLC6A4	7.90E-01	0.04	0.14
Serotonin transporter (SERT)	DTT	SLC6A4	4.98E-01	0.04	0.7

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.